InChI=1/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3

Advertisements

1 hit(s) found in 0.08 seconds
Search term: AXORVIZLPOGIRG-UHFFFAOYAK
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	10920
Empirical Formula:	C₉H₁₃N
Molecular Weight:	135.2062
Nominal Mass:	135 Da
Average Mass:	135.2062 Da
Monoisotopic Mass:	135.104799 Da

Systematic Name:

2-phenylpropan-1-amine

SMILES:

NCC(c1ccccc1)C

InChI:

InChI=1/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3

InChIKey:

AXORVIZLPOGIRG-UHFFFAOYAK

Std. InChI:

InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3

Std. InChIKey:

AXORVIZLPOGIRG-UHFFFAOYSA-N

License

Wikipedia Article(s)

β-Methylphenethylamine (β-Me-PEA) is a stimulant drug of the phenethylamine chemical class that is related to amphetamine (which is α-methylphenethylamine). It is found in many Acacia species, notably Acacia berlandieri (guajillo)Chemistry of Acacia's from South Texas. T.D.A. Forbes and B.A. Clement. β-Me-PEA is psychoactive in humans as the β-methyl group slows metabolism by the enzyme monoamine oxidase (MAO). Read more... or Edit at Wikipedia...

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

Disclaimer (Details...)

Supplemental Information

User Data

experimental physchem properties

Boiling Point: 79-81/10mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

miscellaneous

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

Names and Synonyms

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

.beta.-Methylbenzeneethanamine

.beta.-Methylphenethylamine

.beta.-Phenylpropylamine

2-Aminoisopropylbenzene

2-Phenyl-1-propanamin

2-Phenyl-1-propanamine

2-Phényl-1-propanamine

2-Phenylpropan-1-amine

Benzeneethanamine, .beta.-methyl-

benzeneethanamine, beta-methyl-

More...

Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	1.81	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.27	ACD/LogD (pH 7.4):	-0.62
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:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.526	Molar Refractivity:	43.97 cm³
Molar Volume:	143.1 cm³	Polarizability:	17.43 10^-24cm³
Surface Tension:	36.2 dyne/cm	Density:	0.944 g/cm³
Flash Point:	84.6 °C	Enthalpy of Vaporization:	44.63 kJ/mol
Boiling Point:	210 °C at 760 mmHg	Vapour Pressure:	0.197 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.218  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  210 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.829e+004
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5492.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-006  atm-m3/mole
   Group Method:   2.50E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4243
   Biowin6 (MITI Non-Linear Model):   0.4133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6195
 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):  26.8 Pa (0.201 mm Hg)
  Log Koa (Koawin est  ): 6.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  3.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-006 
       Mackay model           :  8.96E-006 
       Octanol/air (Koa) model:  2.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8634 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 0.652 (BCF = 4.484)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2724  hours   (113.5 days)
    Half-Life from Model Lake : 2.982E+004  hours   (1242 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.653           6.6          1000       
   Water     33.7            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0951          3.24e+003    0          
     Persistence Time: 422 hr

SimBioSys LASSO

Descriptors: 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 5, 2, 0, 6, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Serine Proteases	Thrombin	1ba8	0.68
Serine Proteases	Trypsin	1bju	0.58
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Other Enzymes	NA, neuraminidase	1a4g	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00