N-(3-amino-2-methylphenyl)-2-chlorobenzamide

• ChemBase ID: 22916
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1c(c(N)ccc1)C
• Canonical SMILES: Cc1c(cccc1N)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H13ClN2O/c1-9-12(16)7-4-8-13(9)17-14(18)10-5-2-3-6-11(10)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: DUHCTLRIKPDCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-chlorobenzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-chlorobenzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-chlorobenzamide

Database IDs

• MDL Number: MFCD09043534
• PubChem SID: 160986223
• PubChem CID: 16771235

CALCULATED PROPERTIES

• Acid pKa: 12.577877
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.348273
• LogD (pH = 7.4): 3.3535995
• Log P: 3.3536708
• Molar Refractivity: 76.1379 cm^3
• Polarizability: 27.721552 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