4-amino-N-(3-chloro-4-methylphenyl)benzamide

• ChemBase ID: 23428
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(Nc1cc(c(cc1)C)Cl)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C14H13ClN2O/c1-9-2-7-12(8-13(9)15)17-14(18)10-3-5-11(16)6-4-10/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: ARSLCHGPNLRBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-chloro-4-methylphenyl)benzamide
• IUPAC Traditional name: 4-amino-N-(3-chloro-4-methylphenyl)benzamide
• Synonyms: 4-Amino-N-(3-chloro-4-methylphenyl)benzamide

Database IDs

• MDL Number: MFCD02045474
• PubChem SID: 160986735
• PubChem CID: 768005

CALCULATED PROPERTIES

• Acid pKa: 12.084301
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3530042
• LogD (pH = 7.4): 3.353654
• Log P: 3.3536708
• Molar Refractivity: 76.1379 cm^3
• Polarizability: 27.70205 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