ContaminantDB: L-α-methylbenzylamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:06:46 UTC

Update Date

2016-11-09 01:23:19 UTC

Accession Number

CHEM045337

Identification

Common Name

L-α-methylbenzylamine

Class

Small Molecule

Description

The (S)-enantiomer of 1-phenylethanamine.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(-)-alpha-Phenethylamine	ChEBI
(AlphaS)-alpha-methylbenzenemethanamine	ChEBI
(S)-(-)-alpha-Methylbenzylamine	ChEBI
(S)-alpha-Methylbenzenemethanamine	ChEBI
L(-)-alpha-Methylbenzylamine	ChEBI
L-(-)-1-Phenylethylamine	ChEBI
L-(-)-alpha-Phenylethylamine	ChEBI
L-alpha-Methylbenzylamine	ChEBI
(-)-a-Phenethylamine	Generator
(-)-Α-phenethylamine	Generator
(AlphaS)-a-methylbenzenemethanamine	Generator
(AlphaS)-α-methylbenzenemethanamine	Generator
(S)-(-)-a-Methylbenzylamine	Generator
(S)-(-)-Α-methylbenzylamine	Generator
(S)-a-Methylbenzenemethanamine	Generator
(S)-Α-methylbenzenemethanamine	Generator
L(-)-a-Methylbenzylamine	Generator
L(-)-Α-methylbenzylamine	Generator
L-(-)-a-Phenylethylamine	Generator
L-(-)-Α-phenylethylamine	Generator
L-a-Methylbenzylamine	Generator
L-Α-methylbenzylamine	Generator

Chemical Formula

C₈H₁₁N

Average Molecular Mass

121.183 g/mol

Monoisotopic Mass

121.089 g/mol

CAS Registry Number

2627-86-3

IUPAC Name

(1S)-1-phenylethan-1-amine

Traditional Name

(S)-α-phenylethylamine

SMILES

[H][C@@](C)(N)C1=CC=CC=C1

InChI Identifier

InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1

InChI Key

RQEUFEKYXDPUSK-ZETCQYMHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Benzenoid
Monocyclic benzene moiety
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

1-phenylethylamine (CHEBI:35321 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.7 g/L	ALOGPS
logP	1.36	ALOGPS
logP	1.52	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.95 m³·mol⁻¹	ChemAxon
Polarizability	14.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0900000000-c9d262cb8c31aebbb587	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-1900000000-8d9a32725dd560f52860	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9700000000-bcd17c3f76f1c2307615	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-6f5156a9d2c3dbf44ab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-6932727e42783d167646	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9700000000-9cf44cfe1d047fdb41b1	Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

35321

PubChem Compound ID

75818

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

L-α-methylbenzylamine (CHEM045337)

Structure for CHEM045337: L-α-methylbenzylamine