ContaminantDB: (R)-Amphetamine

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

Record Information

Version

1.0

Creation Date

2016-05-27 00:19:01 UTC

Update Date

2016-11-09 01:22:18 UTC

Accession Number

CHEM040656

Identification

Common Name

(R)-Amphetamine

Class

Small Molecule

Description

A 1-phenylpropan-2-amine that has R configuration.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(-)-Amphetamine	ChEBI
(-)-Phenylisopropylamine	ChEBI
(R)-alpha-Methylbenzeneethanamine	ChEBI
(R)-alpha-Methylphenethylamine	ChEBI
Levamfetamine	ChEBI
Levamphetamine	ChEBI
(R)-a-Methylbenzeneethanamine	Generator
(R)-Α-methylbenzeneethanamine	Generator
(R)-a-Methylphenethylamine	Generator
(R)-Α-methylphenethylamine	Generator
Amfetamine	MeSH
Amphetamine	MeSH
Amphetamine sulfate	MeSH
Amphetamine sulfate (2:1)	MeSH
Centramina	MeSH
Desoxynorephedrin	MeSH
Fenamine	MeSH
Levoamphetamine	MeSH
Mydrial	MeSH
Phenamine	MeSH
Phenopromin	MeSH
Sulfate, amphetamine	MeSH
Thyramine	MeSH
L Amphetamine	MeSH
Levo amphetamine	MeSH
Levo-amphetamine	MeSH
(R)-a-Methyl-benzeneethanamine	HMDB
(R)-alpha-Methyl-benzeneethanamine	HMDB
(R)-Phenaminum	HMDB
(R)-Phenylisopropylamine	HMDB
L-(R)-Amphetamine	HMDB
L-a-Methylphenethylamine	HMDB
L-alpha-Methylphenethylamine	HMDB
L-Amphetamine	HMDB
Miquel brand OF amfetamine sulfate	MeSH, HMDB

Chemical Formula

C₉H₁₃N

Average Molecular Mass

135.206 g/mol

Monoisotopic Mass

135.105 g/mol

CAS Registry Number

156-34-3

IUPAC Name

(2R)-1-phenylpropan-2-amine

Traditional Name

(-)-amphetamine

SMILES

C[C@@H](N)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1

InChI Key

KWTSXDURSIMDCE-MRVPVSSYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Aralkylamine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amphetamine (CHEBI:42724 )

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	1.74 g/L	ALOGPS
logP	1.85	ALOGPS
logP	1.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	10.01	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	2	ChemAxon
Refractivity	43.71 m³·mol⁻¹	ChemAxon
Polarizability	16.18 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 (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-41224b447ebed58b4d86	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0900000000-b3a524d7c495f48a74c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-1900000000-081ce3a25bbacda4ab98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-5195de4351c8a02eb232	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-22cd79bae5466b52ae0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-a4e4f7fb040e60f9e5ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-4900000000-e652b091af97ea288b4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-6900000000-4f5d22828acdcb13d83e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-c5766ace6b2031302336	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c8535cbb285cac999590	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9200000000-0f66be3239e5e65d6028	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-6720c563d36a88e31cd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9000000000-f91f5b5177c2d32668fd	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum