3-(3-methoxyphenyl)aniline

• ChemBase ID: 17887
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(c2cc(ccc2)N)cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)N
• InChI: InChI=1S/C13H13NO/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10/h2-9H,14H2,1H3
• InChIKey: FTMWHDFYWZAJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400748-70-1
• MDL Number: MFCD03424667
• PubChem SID: 160981194
• PubChem CID: 2759568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6136923
• LogD (pH = 7.4): 2.6336138
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.028742 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false