N-(3-aminophenyl)-4-methoxybenzamide

• ChemBase ID: 22616
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(Nc1cc(N)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C14H14N2O2/c1-18-13-7-5-10(6-8-13)14(17)16-12-4-2-3-11(15)9-12/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: YNHZHCDOSUFTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41378-23-8
• MDL Number: MFCD08691693
• PubChem SID: 160985923
• PubChem CID: 16771943

CALCULATED PROPERTIES

• Acid pKa: 13.109829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0706208
• LogD (pH = 7.4): 2.0784328
• Log P: 2.0785334
• Molar Refractivity: 72.7551 cm^3
• Polarizability: 26.591423 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