3-(4-methoxybenzoyl)aniline

• ChemBase ID: 120109
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(c1cc(N)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C14H13NO2/c1-17-13-7-5-10(6-8-13)14(16)11-3-2-4-12(15)9-11/h2-9H,15H2,1H3
• InChIKey: GHHYIYWROJLOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxybenzoyl)aniline
• IUPAC Traditional name: 3-(4-methoxybenzoyl)aniline
• Synonyms: (3-aminophenyl)(4-methoxyphenyl)methanone

Database IDs

• PubChem SID: 162214462
• PubChem CID: 10609337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4442031
• LogD (pH = 7.4): 2.4459789
• Log P: 2.4460015
• Molar Refractivity: 67.7971 cm^3
• Polarizability: 25.63823 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true