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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:32 UTC
Update Date2019-07-23 06:03:45 UTC
HMDB IDHMDB0029300
Secondary Accession Numbers
  • HMDB29300
Metabolite Identification
Common Namep-Anisidine
Descriptionp-Anisidine is a polyphenol compound found in foods of plant origin (PMID: 20428313 )
Structure
Data?1563861825
Synonyms
ValueSource
1-amino-4-MethoxybenzeneKegg
1-Methoxy-4-amino-benzen (P-anisidin)HMDB
1-Methoxy-4-amino-benzene / P-anisidineHMDB
4-AminoanisoleHMDB
4-AnisidineHMDB
4-Methoxy-1-aminobenzeneHMDB
4-METHOXY-anilineHMDB
4-Methoxy-benzenamineHMDB
4-Methoxy-phenylamineHMDB
4-MethoxyanilineHMDB
4-MethoxybenzenamineHMDB
4-MethoxybenzeneamineHMDB
beta -AnisidineHMDB
P-amino-AnisoleHMDB
P-AminoanisoleHMDB
P-AnisylamineHMDB
P-DianisidineHMDB
P-Methoxy-anilineHMDB
P-MethoxyanilineHMDB
P-MethoxyphenylamineHMDB
Para-anisidineHMDB
Chemical FormulaC7H9NO
Average Molecular Weight123.1525
Monoisotopic Molecular Weight123.068413915
IUPAC Name4-methoxyaniline
Traditional NameP-anisidine
CAS Registry NumberNot Available
SMILES
COC1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChI KeyBHAAPTBBJKJZER-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilines
Direct ParentMethoxyanilines
Alternative Parents
Substituents
  • Methoxyaniline
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Primary aromatic amine
  • Ether
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point57.2 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility21 mg/mL at 20 °CNot Available
LogP0.95Not Available
Predicted Properties
PropertyValueSource
Water Solubility23 g/LALOGPS
logP1.01ALOGPS
logP0.99ChemAxon
logS-0.73ALOGPS
pKa (Strongest Basic)5.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area35.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.22 m³·mol⁻¹ChemAxon
Polarizability13.26 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-4900000000-a2f147705f92caffa50bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-5900000000-3786160ae4a86463960aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-6900000000-7b56ba31080ccebf1c7cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-4900000000-a2f147705f92caffa50bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-5900000000-3786160ae4a86463960aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-6900000000-7b56ba31080ccebf1c7cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-ace7d2515045ec577c96JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-d5da0445283dde8ccd7cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-4341782a6b8ca513df5bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00o1-9000000000-de3205684c1de23008acJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-2a6e63bb8854a28ac6fcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-1514385accd772fa8d7aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-16f033ef9b3412bc1f44JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID651
FoodDB IDFDB000339
KNApSAcK IDNot Available
Chemspider ID13869414
KEGG Compound IDC19326
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkP-Anisidine
METLIN IDNot Available
PubChem Compound7732
PDB IDNot Available
ChEBI ID163384
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]