N-(4-aminophenyl)-3-methoxybenzamide

• ChemBase ID: 45440
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(Nc1ccc(N)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C14H14N2O2/c1-18-13-4-2-3-10(9-13)14(17)16-12-7-5-11(15)6-8-12/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: AIOBNRULQOPKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-3-methoxybenzamide
• IUPAC Traditional name: N-(4-aminophenyl)-3-methoxybenzamide
• Synonyms: N-(4-Aminophenyl)-3-methoxybenzamide

Database IDs

• MDL Number: MFCD09048952
• PubChem SID: 162050203
• PubChem CID: 8566724

CALCULATED PROPERTIES

• Acid pKa: 12.531338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0706036
• LogD (pH = 7.4): 2.0784297
• Log P: 2.0785334
• Molar Refractivity: 72.7551 cm^3
• Polarizability: 26.590878 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false