N-(3-amino-4-chlorophenyl)-4-methylbenzamide

• ChemBase ID: 23138
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C14H13ClN2O/c1-9-2-4-10(5-3-9)14(18)17-11-6-7-12(15)13(16)8-11/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: STEZLDNFHQCPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-4-methylbenzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-4-methylbenzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-4-methylbenzamide

Database IDs

• MDL Number: MFCD09043407
• PubChem SID: 160986445
• PubChem CID: 16771107

CALCULATED PROPERTIES

• Acid pKa: 12.670325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3533535
• LogD (pH = 7.4): 3.3536646
• Log P: 3.3536708
• Molar Refractivity: 76.1379 cm^3
• Polarizability: 27.703022 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