N-(4-aminophenyl)-3-ethoxybenzamide

• ChemBase ID: 23452
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C(=O)(Nc1ccc(N)cc1)c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C15H16N2O2/c1-2-19-14-5-3-4-11(10-14)15(18)17-13-8-6-12(16)7-9-13/h3-10H,2,16H2,1H3,(H,17,18)
• InChIKey: KJCFRPJKHDKEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997456
• PubChem SID: 160986759
• PubChem CID: 28306788

CALCULATED PROPERTIES

• Acid pKa: 12.53004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4274209
• LogD (pH = 7.4): 2.4352376
• Log P: 2.4353414
• Molar Refractivity: 77.5037 cm^3
• Polarizability: 28.43316 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false