Showing metabocard for 2-Phenylacetamide (BMDB0010715)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:12:24 UTC
Update Date2020-04-22 15:42:32 UTC
BMDB IDBMDB0010715
Secondary Accession Numbers
  • BMDB10715
Metabolite Identification
Common Name2-Phenylacetamide
Description2-Phenylacetamide, also known as alpha-toluamide or benzeneacetamide, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. 2-Phenylacetamide is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenylacetamide exists in all living organisms, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
alpha-PhenylacetamideKegg
a-PhenylacetamideGenerator
Α-phenylacetamideGenerator
alpha-ToluamideHMDB
BenzeneacetamideHMDB
Phenyl-beta-acetylamineHMDB
PhenylacetamideHMDB
Phenylacetic acid amideHMDB
a-ToluamideHMDB
Α-toluamideHMDB
Phenyl-b-acetylamineHMDB
Phenyl-β-acetylamineHMDB
Phenylacetate amideHMDB
(alpha-)2-PhenylacetamideHMDB
2-Phenyl-acetamideHMDB
alpha-Toluimidic acidHMDB
beta-Phenyl-acetylamineHMDB
Chemical FormulaC8H9NO
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
IUPAC Name2-phenylacetamide
Traditional Namephenylacetamide
CAS Registry Number103-81-1
SMILES
NC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChI KeyLSBDFXRDZJMBSC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetamides
Direct ParentPhenylacetamides
Alternative Parents
Substituents
  • Phenylacetamide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.64ALOGPS
logP0.8ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)16.5ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.19 m³·mol⁻¹ChemAxon
Polarizability14.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0010715
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027865
KNApSAcK IDNot Available
Chemspider ID7397
KEGG Compound IDC02505
BioCyc IDCPD-238
BiGG IDNot Available
Wikipedia LinkAcetanilide
METLIN IDNot Available
PubChem Compound7680
PDB IDNot Available
ChEBI ID16562
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available