N-(4-aminophenyl)-4-methylbenzamide

• ChemBase ID: 22797
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(Nc1ccc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C14H14N2O/c1-10-2-4-11(5-3-10)14(17)16-13-8-6-12(15)7-9-13/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: JDHKVOPFSRGZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23600-44-4
• MDL Number: MFCD00441123
• PubChem SID: 160986104
• PubChem CID: 960772

CALCULATED PROPERTIES

• Acid pKa: 12.814421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7390842
• LogD (pH = 7.4): 2.7494917
• Log P: 2.7496262
• Molar Refractivity: 71.3331 cm^3
• Polarizability: 25.848396 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false