N-(5-amino-2-methylphenyl)-2-chlorobenzamide

• ChemBase ID: 22707
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc(N)ccc1C
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C14H13ClN2O/c1-9-6-7-10(16)8-13(9)17-14(18)11-4-2-3-5-12(11)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: WBEYRMYSVPHKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-chlorobenzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-chlorobenzamide
• Synonyms: N-(5-Amino-2-methylphenyl)-2-chlorobenzamide

Database IDs

• MDL Number: MFCD02585695
• PubChem SID: 160986014
• PubChem CID: 1133067

CALCULATED PROPERTIES

• Acid pKa: 12.5332775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.336398
• LogD (pH = 7.4): 3.3534458
• Log P: 3.3536708
• Molar Refractivity: 76.1379 cm^3
• Polarizability: 27.720705 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