3-(4-methoxyphenyl)aniline

• ChemBase ID: 19403
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(c2ccc(cc2)OC)cc(N)ccc1
• Canonical SMILES: COc1ccc(cc1)c1cccc(c1)N
• InChI: InChI=1S/C13H13NO/c1-15-13-7-5-10(6-8-13)11-3-2-4-12(14)9-11/h2-9H,14H2,1H3
• InChIKey: ADYLUNBVPYENDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)aniline
• IUPAC Traditional name: 3-(4-methoxyphenyl)aniline
• Synonyms: 4'-Methoxy[1,1'-biphenyl]-3-amine; (4'-methoxybiphenyl-3-yl)amine

Database IDs

• CAS Number: 53059-28-2
• MDL Number: MFCD03424668
• PubChem SID: 160982710
• PubChem CID: 2759563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6128583
• LogD (pH = 7.4): 2.6336029
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.025778 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false