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Inherent Properties, Identifiers and References
ChemSpider ID: 4607
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: 2-methyl-1-phenyl-propan-2-amine
SMILES: NC(Cc1ccccc1)(C)C
InChI: InChI=1/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
InChIKey: DHHVAGZRUROJKS-UHFFFAOYAL
(Details...) Wikipedia Article(s)
Phentermine, a contraction for "phenyl-tertiary-butylamine", is an appetite suppressant of the amphetamine and phenethylamine class. It is approved as an appetite suppressant to help reduce weight in obese patients when used short-term and combined with exercise, diet, and behavioral modification. It is typically prescribed for individuals who are at increased medical risk because of their weight and works by helping to release certain chemicals in the brain that control appetite. Read more... or Edit at Wikipedia...
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Names and Synonyms

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

204-522-1 [EINECS/ELINCS]

2-Methyl-​1-phenylp​ropan-2-a​min

2-methyl-​1-phenylp​ropan-2-a​mine

2-méthyl-​1-phénylp​ropan-2-a​mine

a,a-Dimet​hylbenzen​eethanami​ne

a,a-Dimet​hylphenet​hylamine

a-Benzyli​sopropyla​mine

alpha,alp​ha-Dimeth​ylphenyle​thylamine

Benzeneet​hanamine,​ .alpha.,​.alpha.-d​imethyl-

Benzeneet​hanamine,​ alpha,al​pha-dimet​hyl-

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Database ID(s)

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

(Details...) Predicted Properties
LogP: ACD/LogP: 2.16
XLogP: 2.20
ALOGPS: 2.32 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.93 ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1.3
#H bond acceptors: 1 #H bond donors: 2
#Freely Rotating Bonds: 3 Polar Surface Area: 3.24 Å2
Index of Refraction: 1.523 Molar Refractivity: 48.56 cm3
Molar Volume: 158.9 cm3 Polarizability: 19.25 10-24cm3
Surface Tension: 35.3 dyne/cm Density: 0.938 g/cm3
Flash Point: 93.1 °C Enthalpy of Vaporization: 44.22 kJ/mol
Boiling Point: 206 °C at 760 mmHg Vapour Pressure: 0.243 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.21
    Log Kow (Exper. database match) =  1.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.237  (Modified Grain method)
    BP  (exp database):  205 deg C
    Subcooled liquid VP: 0.258 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):  1.857e+004
       log Kow used: 1.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2585.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.506E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (exp database)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.9342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3553
   Biowin6 (MITI Non-Linear Model):   0.2399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1392
 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):  34.4 Pa (0.258 mm Hg)
  Log Koa (Koawin est  ): 6.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-008 
       Octanol/air (Koa) model:  3.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.15E-006 
       Mackay model           :  6.98E-006 
       Octanol/air (Koa) model:  2.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3284 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1583
      Log Koc:  3.200 

 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 = 0.763 (BCF = 5.794)
       log Kow used: 1.90 (expkow database)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      501.4  hours   (20.89 days)
    Half-Life from Model Lake :       5572  hours   (232.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.546           9.39         1000       
   Water     33              900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 771 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8, 5, 0, 0, 6, 0, 0, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
MetalloenzymesACE, angiotensin-converting enzyme;1o860.01
Other EnzymesAChE, acetylcholinesterase;1eve0.00
MetalloenzymesADA, adenosine deaminase;1stw0.00
Other EnzymesALR2, aldose reductase;1ah30.00
Other EnzymesAmpC, AmpC beta-lactamase;1xgj0.00
Nuclear Hormone ReceptorsAR, androgen receptor;1xq20.19
KinasesCDK2, cyclindependent kinase 2;1ckp0.00
MetalloenzymesCOMT, catechol O-methyltransferase;1h1d0.00
Other EnzymesCOX-1, cyclooxygenase-1;1p4g0.02
Other Enzymescyclooxygenase-21cx20.00
Folate EnzymesDHFR, dihydrofolate reductase;3dfr0.00
KinasesEGFr, epidermal growth factor receptor;1m170.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.23
KinasesFGFr1, fibroblast growth factor receptor kinase;1agw0.00
Serine ProteasesFXa, factor Xa;1f0r0.02
Folate EnzymesGART, glycinamide ribonucleotide transformylase;1c2t0.00
Other EnzymesGPB, glycogen phosphorylase â;1a8i0.00
Nuclear Hormone ReceptorsGR, glucocorticoid receptor;1m2z0.09
Other EnzymesHIVPR, HIV protease;1hpx0.01
Other EnzymesHIVRT, HIV reverse transcriptase;1rt10.02
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase;1hw80.01
KinasesHSP90, human heat shock protein 90;1uy60.00
Other EnzymesInhA, enoyl ACP reductase;1p440.00
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor;2aa20.01
Other EnzymesNA, neuraminidase;1a4g0.05
KinasesP38 MAP, P38 mitogen activated protein;1kv20.00
Other EnzymesPARP, poly(ADP-ribose) polymerase;1efy0.01
MetalloenzymesPDE5, phosphodiesterase 5;1xp00.01
KinasesPDGFrb, platelet derived growth factor receptor kinase;0.00
Other EnzymesPNP, purine nucleoside phosphorylase;1b8o0.00
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor ç;1fm90.03
Nuclear Hormone ReceptorsPR, progesterone receptor;1sr70.32
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R;1mvc0.03
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase;1a7a0.00
KinasesSRC, tyrosine kinase SRC;2src0.01
Serine ProteasesThrombin1ba80.31
KinasesTK, thymidine kinase;1kim0.00
Serine ProteasesTrypsin1bju0.57
KinasesVEGFr2, vascular endothelial growth factor receptor;1vr20.02