Showing Compound 1-Phenylethylamine (FDB022799)

Record Information

Version

1.0

Creation date

2011-09-21 00:19:47 UTC

Update date

2018-05-28 18:34:01 UTC

Primary ID

FDB022799

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Phenylethylamine

Description

1-Phenylethylamine, also known as a-aminoethylbenzene or a-methylbenzylamine, 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. 1-Phenylethylamine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 1-phenylethylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Phenylethylamine.

CAS Number

98-84-0

Structure

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

Synonyms

Synonym	Source
1-Amino-1-phenylethane	ChEBI
1-Phenethylamine	ChEBI
alpha-Aminoethylbenzene	ChEBI
alpha-Methylbenzenemethanamine	ChEBI
alpha-Methylbenzylamine	ChEBI
alpha-Phenylethylamine	ChEBI
a-Aminoethylbenzene	Generator
Α-aminoethylbenzene	Generator
a-Methylbenzenemethanamine	Generator
Α-methylbenzenemethanamine	Generator
a-Methylbenzylamine	Generator
Α-methylbenzylamine	Generator
a-Phenylethylamine	Generator
Α-phenylethylamine	Generator
1-Phenethylamine hydrochloride	MeSH
1-Phenethylamine hydrochloride, (+-)-isomer	MeSH
1-Phenethylamine, (+-)-isomer	MeSH
1-Phenethylamine, (R)-isomer	MeSH
1-Phenethylamine, (S)-isomer	MeSH
(1-Aminoethyl)benzene	HMDB
1-Fenylethylamin	HMDB
1-Phenyl-1-ethanamine	HMDB
1-Phenylethanamine	HMDB
a-Phenethylamine	HMDB
alpha-Phenethylamine	HMDB
Sumine 2079	HMDB
1-Phenylethylamine	hmdb
a-aminoethylbenzene	hmdb
a-methylbenzenemethanamine	hmdb
a-methylbenzylamine	hmdb
a-phenethylamine	hmdb
a-phenylethylamine	hmdb
alpha-aminoethylbenzene	hmdb
alpha-methylbenzenemethanamine	hmdb
Alpha-methylbenzylamine	hmdb
alpha-phenethylamine	hmdb
Alpha-phenylethylamine	hmdb
α-aminoethylbenzene	Generator
α-methylbenzenemethanamine	Generator
α-methylbenzylamine	Generator
α-phenylethylamine	Generator

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)	9.73	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	14.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H11N

IUPAC name

1-phenylethan-1-amine

InChI Identifier

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

InChI Key

RQEUFEKYXDPUSK-UHFFFAOYSA-N

Isomeric SMILES

CC(N)C1=CC=CC=C1

Average Molecular Weight

121.1796

Monoisotopic Molecular Weight

121.089149357

Classification

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

phenylethylamine (CHEBI:670 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Subcellular:

Cytoplasm

Biofluid and excreta:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1-Phenylethylamine, non-derivatized, GC-MS Spectrum	splash10-0a4i-0900000000-135bdaa3f3418b359765	Spectrum
GC-MS	1-Phenylethylamine, non-derivatized, GC-MS Spectrum	splash10-004i-0900000000-2a4fe768d40a2f4f0d72	Spectrum
GC-MS	1-Phenylethylamine, non-derivatized, GC-MS Spectrum	splash10-0a6r-9700000000-2e29a83dd23d9c59dd09	Spectrum
GC-MS	1-Phenylethylamine, non-derivatized, GC-MS Spectrum	splash10-0a4i-1900000000-f1e9aac2f4bed1fdabac	Spectrum
GC-MS	1-Phenylethylamine, non-derivatized, GC-MS Spectrum	splash10-0a4i-0900000000-c24ecc231eb7dac647e5	Spectrum
GC-MS	1-Phenylethylamine, non-derivatized, GC-MS Spectrum	splash10-004i-0900000000-18cd62e45ebef721cf15	Spectrum
GC-MS	1-Phenylethylamine, non-derivatized, GC-MS Spectrum	splash10-0a4i-0900000000-135bdaa3f3418b359765	Spectrum
GC-MS	1-Phenylethylamine, non-derivatized, GC-MS Spectrum	splash10-004i-0900000000-2a4fe768d40a2f4f0d72	Spectrum
Predicted GC-MS	1-Phenylethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9800000000-034169b06cf971ea0de8	Spectrum
Predicted GC-MS	1-Phenylethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-2900000000-3c3e1297242c1758bc62	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9000000000-8c3a3f7f817d09e21f60	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0fb9-9000000000-b504746c5cd545cd988e	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0a6r-9700000000-fc38e120d18302f980be	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-0a4i-1900000000-4fdd915024cb2a9a7b77	2012-08-31	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0900000000-c9d262cb8c31aebbb587	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-1900000000-8d9a32725dd560f52860	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9700000000-bcd17c3f76f1c2307615	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-6f5156a9d2c3dbf44ab9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-6932727e42783d167646	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9700000000-9cf44cfe1d047fdb41b1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-fc018ed650092a395b41	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3900000000-2aa99a22eb9f39dac2b9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9100000000-629c5c80f9234239b0e5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-9500000000-78913b21b862b88a1d2c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-9800000000-71e91c4128b31c54279f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-68857a4c8c09a31f092a	2021-09-24	View Spectrum