Showing metabocard for 4-Aminobiphenyl (BMDB0096032)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:00:05 UTC
Update Date2020-04-22 18:55:38 UTC
BMDB IDBMDB0096032
Secondary Accession Numbers
  • BMDB96032
Metabolite Identification
Common Name4-Aminobiphenyl
Description4-Aminobiphenyl, also known as 4-biphenylamine or p-phenylaniline, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 4-Aminobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a small amount of articles have been published on 4-Aminobiphenyl.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Amino-1,1'-biphenylChEBI
4-AminodiphenylChEBI
4-BiphenylamineChEBI
Biphenyl-4-ylamineChEBI
p-AminodiphenylChEBI
p-BiphenylamineChEBI
p-PhenylanilineChEBI
p-XenylamineChEBI
ParaaminodiphenylChEBI
(1,1'-Biphenyl)-4-amineHMDB
(4-Phenyl-phenyl)-amineHMDB
4-AminobifenylHMDB
4-AminodifenilHMDB
4-BifenylaminHMDB
4-Biphenylamine hydrochlorideHMDB, MeSH
4-BiphenylylamineHMDB
4-PhenylanilineHMDB
AminobiphenylHMDB
Biphenyl-4-amineHMDB
BiphenylamineHMDB
P-AminobiphenylHMDB
XenylaminHMDB
XenylamineHMDB
[1,1'-Biphenyl]-4-amineHMDB
[1,1'-Biphenyl]-4-amine (acd/name 4.0)HMDB
[1,1'-Biphenyl]-4-ylamine (acd/name 4.0)HMDB
{[1,1'-biphenyl]-4-amine}HMDB
4-Biphenylnitrenium ionMeSH, HMDB
4-AminobiphenylChEBI
Chemical FormulaC12H11N
Average Molecular Weight169.2224
Monoisotopic Molecular Weight169.089149357
IUPAC Name[1,1'-biphenyl]-4-amine
Traditional Name4-aminobiphenyl
CAS Registry NumberNot Available
SMILES
NC1=CC=C(C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
InChI KeyDMVOXQPQNTYEKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • 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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.89ALOGPS
logP2.79ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)4.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.89 m³·mol⁻¹ChemAxon
Polarizability19.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-6900000000-485d158d46307e7e68a3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-6900000000-485d158d46307e7e68a3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-7cc97adc9c729451bd04View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-ea4ddfd09aa02c5ce68dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-bf153c3905690bdc5b59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-3900000000-2b96b507b444a3cfbeffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-8b7346091e37cac9abd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-8b7346091e37cac9abd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-c5ddef1d7d563f1bb3d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-f04809ed8d3ffdb9e395View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-f04809ed8d3ffdb9e395View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-0900000000-b4d0aef74055dd87486fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-c8884063706b25aca801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-c8884063706b25aca801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-0e190a36e93b266cb602View in MoNA
MSMass Spectrum (Electron Ionization)splash10-014i-5900000000-2d12ae7fb469d0456cacView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013195
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029326
KNApSAcK IDNot Available
Chemspider ID6835
KEGG Compound IDC10998
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Aminobiphenyl
METLIN IDNot Available
PubChem Compound7102
PDB IDNot Available
ChEBI ID1784
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available