3-amino-N-(5-chloro-2-methylphenyl)benzamide

• ChemBase ID: 23380
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(Nc1cc(ccc1C)Cl)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C14H13ClN2O/c1-9-5-6-11(15)8-13(9)17-14(18)10-3-2-4-12(16)7-10/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: MLQFDBVYRGHPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(5-chloro-2-methylphenyl)benzamide
• IUPAC Traditional name: 3-amino-N-(5-chloro-2-methylphenyl)benzamide
• Synonyms: 3-Amino-N-(5-chloro-2-methylphenyl)benzamide

Database IDs

• MDL Number: MFCD03166475
• PubChem SID: 160986687
• PubChem CID: 8566752

CALCULATED PROPERTIES

• Acid pKa: 11.517387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3524826
• LogD (pH = 7.4): 3.3536243
• Log P: 3.3536708
• Molar Refractivity: 76.1379 cm^3
• Polarizability: 27.70055 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