Showing metabocard for N-Acetylarylamine (BMDB0001250)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:43:03 UTC
Update Date2020-04-22 15:07:17 UTC
BMDB IDBMDB0001250
Secondary Accession Numbers
  • BMDB01250
Metabolite Identification
Common NameN-Acetylarylamine
DescriptionN-Acetylarylamine, also known as acetanil or acetamidobenzene, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. N-Acetylarylamine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
AcetamidobenzeneChEBI
AcetanilChEBI
AcetanilidChEBI
AcetanilideChEBI
Acetic acid anilideChEBI
N-AcetylaminobenzeneChEBI
N-PhenylacetamideKegg
Acetate anilideGenerator
AntifebrinHMDB
N-AcetylarylamineChEBI
Chemical FormulaC8H9NO
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
IUPAC NameN-phenylacetamide
Traditional Nameacetanilide
CAS Registry Number55576-55-1
SMILES
CC(=O)NC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
InChI KeyFZERHIULMFGESH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.39 mg/mL at 25 °CNot Available
LogP1.16HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP1.05ALOGPS
logP1.21ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.38ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.92 m³·mol⁻¹ChemAxon
Polarizability14.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001250
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022512
KNApSAcK IDNot Available
Chemspider ID880
KEGG Compound IDC07565
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkN-Phenylacetamide
METLIN ID6107
PubChem Compound904
PDB IDNot Available
ChEBI ID28884
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available