Record Information
Version1.0
Creation date2010-04-08 22:04:32 UTC
Update date2018-05-28 22:06:14 UTC
Primary IDFDB000339
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namep-Anisidine
DescriptionA polyphenol compound found in foods of plant origin (PhenolExplorer).
CAS Number104-94-9
Structure
Thumb
Synonyms
SynonymSource
1-Amino-4-methoxybenzeneChEBI
4-AminoanisoleChEBI
4-AnisidineChEBI
4-MethoxyanilineChEBI
4-MethoxybenzenamineChEBI
4-MethoxybenzeneamineChEBI
p-AminoanisoleChEBI
p-AnisylamineChEBI
p-MethoxyanilineChEBI
p-MethoxyphenylamineChEBI
Para-anisidineChEBI
1-Methoxy-4-amino-benzen (p-anisidin)HMDB
1-Methoxy-4-amino-benzene / p-anisidineHMDB
4-Methoxy-1-aminobenzeneHMDB
4-METHOXY-anilineHMDB
4-Methoxy-benzenamineHMDB
4-Methoxy-phenylamineHMDB
beta -AnisidineHMDB
p-Amino-anisoleHMDB
p-DianisidineHMDB
p-Methoxy-anilineHMDB
4-Anisidine hydrochlorideMeSH
4-Anisidine monoacid conjugateMeSH
β-anisidinebiospider
4-METHOXY-ANILINEbiospider
Aniline, 4-methoxy-biospider
Aniline, p-methoxy-biospider
Anisole, p-amino-biospider
Benzenamine, 4-methoxy-biospider
P-amino-AnisoleHMDB
P-aminoanisolebiospider
p-Anisidinedb_source
P-anisylaminebiospider
P-dianisidinebiospider
P-Methoxy-anilineHMDB
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
Chemical FormulaC7H9NO
IUPAC name4-methoxyaniline
InChI IdentifierInChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChI KeyBHAAPTBBJKJZER-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(N)C=C1
Average Molecular Weight123.1525
Monoisotopic Molecular Weight123.068413915
Classification
Description belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAminophenyl ethers
Direct ParentAminophenyl ethers
Alternative Parents
Substituents
  • Aminophenyl ether
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Aniline or substituted anilines
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point57.2 oC
Boiling PointNot Available
Experimental Water Solubility21 mg/mL at 20 oCVERSCHUREN,K (2001)
Experimental logP0.95HANSCH,C ET AL. (1995)
Experimental pKa5.34
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-4900000000-a2f147705f92caffa50bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-5900000000-3786160ae4a86463960aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-6900000000-7b56ba31080ccebf1c7cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-4900000000-a2f147705f92caffa50bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-5900000000-3786160ae4a86463960aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-6900000000-7b56ba31080ccebf1c7cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-ace7d2515045ec577c96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-d5da0445283dde8ccd7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-4341782a6b8ca513df5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00o1-9000000000-de3205684c1de23008acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-2a6e63bb8854a28ac6fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-1514385accd772fa8d7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-16f033ef9b3412bc1f44View in MoNA
ChemSpider ID13869414
ChEMBL IDCHEMBL295652
KEGG Compound IDC19326
Pubchem Compound ID7732
Pubchem Substance IDNot Available
ChEBI ID48973
Phenol-Explorer ID651
DrugBank IDNot Available
HMDB IDHMDB29300
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDp-Anisidine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference