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Inherent Properties, Identifiers and References
ChemSpider ID: 10379
Empirical Formula: C10H15N
Molecular Weight: 149.2328
Nominal Mass: 149 Da
Average Mass: 149.2328 Da
Monoisotopic Mass: 149.120449 Da
Quick Links: Permalink Similar Isomers
Systematic Name: (2S)-N-methyl-1-phenyl-propan-2-amine
SMILES: N([C@H](Cc1ccccc1)C)C
InChI: InChI=1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/​t9-/m0/s1
InChIKey: MYWUZJCMWCOHBA-VIFPVBQEBN
(Details...) Original Reference(s) Filter
Data Source External ID(s)
BIND 313
ChEBI CHEBI:6809
ChemIDplus 000537462
Christopher Data N/A
DiscoveryGate 10836
DTP/NCI 25115
KEGG C07164
LeadScope LS-103331
Molecule of the Day L-Methamphetamine (Illegal in the mirror)
PubChem 10836
Single Depositions methylamphetamine, Speed
Thomson Pharma 00056676, 01589444
xPharm 8918
Disclaimer (Details...) Supplemental Information
(Details...) Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(+)-metha​mphetamine

(+)-N,a-D​imethyl-b​-phenylet​hylamine

(+)-N,a-D​imethylph​enethylam​ine

(2S)-N-me​thyl-1-ph​enylpropa​n-2-amine

(alphaS)-​N,alpha-d​imethylbe​nzeneetha​namine

(aS)-N,a-​Dimethylb​enzeneeth​anamine

(S)-(+)-M​ethamphet​amine

(S)-(+)-N​,a-Dimeth​ylpheneth​ylamine

(S)-N,a-D​imethylbe​nzeneetha​namine

208-668-7 [EINECS/ELINCS]

More...
(Details...) Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

C07164

CHEBI:6809

DEA No. 1​105

HSDB 3359

NSC 25115

NSC25115

(Details...) Predicted Properties
LogP: ACD/LogP: 1.94
XLogP: 2.20
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -1.15 ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1
#H bond acceptors: 1 #H bond donors: 1
#Freely Rotating Bonds: 3 Polar Surface Area: 3.24 Å2
Index of Refraction: 1.503 Molar Refractivity: 48.62 cm3
Molar Volume: 164.4 cm3 Polarizability: 19.27 10-24cm3
Surface Tension: 31.2 dyne/cm Density: 0.907 g/cm3
Flash Point: 86.8 °C Enthalpy of Vaporization: 45.19 kJ/mol
Boiling Point: 215.5 °C at 760 mmHg Vapour Pressure: 0.147 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.22
    Log Kow (Exper. database match) =  2.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00448  (Modified Grain method)
    MP  (exp database):  172.5 deg C
    Subcooled liquid VP: 0.151 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.329e+004
       log Kow used: 2.07 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4280 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.619E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (exp database)
  Log Kaw used:  -4.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2370
   Biowin6 (MITI Non-Linear Model):   0.1608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3076
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 6.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  2.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  2.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6176 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1610
      Log Koc:  3.207 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.894 (BCF = 7.832)
       log Kow used: 2.07 (expkow database)

 Volatilization from Water:
    Henry LC:  2.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        303  hours   (12.63 days)
    Half-Life from Model Lake :       3408  hours   (142 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.319           2.77         1000       
   Water     31.2            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 417 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.22
    Log Kow (Exper. database match) =  2.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00448  (Modified Grain method)
    MP  (exp database):  172.5 deg C
    Subcooled liquid VP: 0.151 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.329e+004
       log Kow used: 2.07 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4280 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.619E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (exp database)
  Log Kaw used:  -4.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2370
   Biowin6 (MITI Non-Linear Model):   0.1608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3076
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 6.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  2.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  2.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6176 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1610
      Log Koc:  3.207 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.894 (BCF = 7.832)
       log Kow used: 2.07 (expkow database)

 Volatilization from Water:
    Henry LC:  2.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        303  hours   (12.63 days)
    Half-Life from Model Lake :       3408  hours   (142 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.319           2.77         1000       
   Water     31.2            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 417 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 5, 5, 4, 0, 6, 0, 0, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Other EnzymesAChE, acetylcholinesterase1eve0.09
Other EnzymesInhA, enoyl ACP reductase1p440.04
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.02
KinasesSRC, tyrosine kinase SRC2src0.01
Serine ProteasesThrombin1ba80.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.01
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.01
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Serine ProteasesTrypsin1bju0.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Other EnzymesNA, neuraminidase1a4g0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
KinasesTK, thymidine kinase1kim0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
KinasesHSP90, human heat shock protein 901uy60.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Serine ProteasesFXa, factor Xa1f0r0.00