4-(4-methoxyphenyl)aniline

• ChemBase ID: 89594
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: Nc1ccc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)N
• InChI: InChI=1S/C13H13NO/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9H,14H2,1H3
• InChIKey: WGURSKWDHNBQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1137-77-5
• MDL Number: MFCD00047858
• PubChem SID: 162076467
• PubChem CID: 2759564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6159253
• LogD (pH = 7.4): 2.6336434
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.021698 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-148°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold