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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:32 UTC
Update Date2023-02-21 17:18:41 UTC
HMDB IDHMDB0029300
Secondary Accession Numbers
  • HMDB29300
Metabolite Identification
Common Namep-Anisidine
Descriptionp-Anisidine, also known as 4-methoxyaniline or p-aminoanisole, 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. Based on a literature review a significant number of articles have been published on p-Anisidine.
Structure
Data?1676999921
Synonyms
ValueSource
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 monoacid conjugateHMDB
4-Anisidine hydrochlorideHMDB
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
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point57.2 °CNot Available
Boiling Point243.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility21 mg/mL at 20 °CNot Available
LogP0.95Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.89131661259
DarkChem[M-H]-122.76331661259
DeepCCS[M+H]+129.22830932474
DeepCCS[M-H]-125.51230932474
DeepCCS[M-2H]-162.86930932474
DeepCCS[M+Na]+138.17130932474
AllCCS[M+H]+126.332859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+130.732859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-125.032859911
AllCCS[M+Na-2H]-127.132859911
AllCCS[M+HCOO]-129.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-AnisidineCOC1=CC=C(N)C=C12234.7Standard polar33892256
p-AnisidineCOC1=CC=C(N)C=C11183.1Standard non polar33892256
p-AnisidineCOC1=CC=C(N)C=C11237.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Anisidine,1TMS,isomer #1COC1=CC=C(N[Si](C)(C)C)C=C11430.2Semi standard non polar33892256
p-Anisidine,1TMS,isomer #1COC1=CC=C(N[Si](C)(C)C)C=C11436.1Standard non polar33892256
p-Anisidine,2TMS,isomer #1COC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11515.3Semi standard non polar33892256
p-Anisidine,2TMS,isomer #1COC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11565.0Standard non polar33892256
p-Anisidine,1TBDMS,isomer #1COC1=CC=C(N[Si](C)(C)C(C)(C)C)C=C11668.1Semi standard non polar33892256
p-Anisidine,1TBDMS,isomer #1COC1=CC=C(N[Si](C)(C)C(C)(C)C)C=C11665.1Standard non polar33892256
p-Anisidine,2TBDMS,isomer #1COC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C11984.0Semi standard non polar33892256
p-Anisidine,2TBDMS,isomer #1COC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C11981.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - p-Anisidine EI-B (Non-derivatized)splash10-0ab9-4900000000-a2f147705f92caffa50b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Anisidine EI-B (Non-derivatized)splash10-0ab9-5900000000-3786160ae4a86463960a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Anisidine EI-B (Non-derivatized)splash10-0ab9-6900000000-7b56ba31080ccebf1c7c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Anisidine EI-B (Non-derivatized)splash10-0ab9-4900000000-a2f147705f92caffa50b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Anisidine EI-B (Non-derivatized)splash10-0ab9-5900000000-3786160ae4a86463960a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Anisidine EI-B (Non-derivatized)splash10-0ab9-6900000000-7b56ba31080ccebf1c7c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Anisidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-ace7d2515045ec577c962017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Anisidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 15V, Positive-QTOFsplash10-00di-3900000000-9340c1e52aa9343435042021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 45V, Positive-QTOFsplash10-00dl-4900000000-981b7bdbdc8a245cf92b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 15V, Positive-QTOFsplash10-00di-3900000000-63a61ad2be2d08fadf222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 30V, Positive-QTOFsplash10-00di-3900000000-908b34f5735c945c5af02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 60V, Positive-QTOFsplash10-006x-9600000000-6b2b1476aca3afcb35bd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 30V, Positive-QTOFsplash10-00di-3900000000-c75e78fba9334f9906cb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 15V, Positive-QTOFsplash10-00di-3900000000-c4dd3d97c81c38a092182021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 75V, Positive-QTOFsplash10-0006-9200000000-b1978d72d517017bece22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 90V, Positive-QTOFsplash10-0006-9100000000-0aac88621e5ecc786eb92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 45V, Positive-QTOFsplash10-00dl-5900000000-7aff6600364371e72f8a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 60V, Positive-QTOFsplash10-006x-9600000000-acd97347f6da33affebb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 90V, Positive-QTOFsplash10-0006-9100000000-59bdad940cf1b2fc298d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Anisidine 75V, Positive-QTOFsplash10-0006-9200000000-dff7c219aaeb1df5ce5c2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 10V, Positive-QTOFsplash10-00di-0900000000-d5da0445283dde8ccd7c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 20V, Positive-QTOFsplash10-00di-1900000000-4341782a6b8ca513df5b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 40V, Positive-QTOFsplash10-00o1-9000000000-de3205684c1de23008ac2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 10V, Negative-QTOFsplash10-00di-0900000000-2a6e63bb8854a28ac6fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 20V, Negative-QTOFsplash10-00di-1900000000-1514385accd772fa8d7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 40V, Negative-QTOFsplash10-0a4i-9500000000-16f033ef9b3412bc1f442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 10V, Negative-QTOFsplash10-00di-0900000000-f25e1ff30b1468ce24352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 20V, Negative-QTOFsplash10-00dl-6900000000-f0ba7c95c60a6df0881f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 40V, Negative-QTOFsplash10-0k96-9000000000-9840e6c411c8bfeafcc02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 10V, Positive-QTOFsplash10-00di-0900000000-c9b01cd6ed2252316c572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 20V, Positive-QTOFsplash10-00dj-9800000000-baca2db1d5267a6ee2f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Anisidine 40V, Positive-QTOFsplash10-014l-9000000000-a7e4f7fbeb7a132bb4712021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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
FooDB 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 ID82388
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1271361
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 ]