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

• ChemBase ID: 22962
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C14H13ClN2O/c1-9-12(16)6-3-7-13(9)17-14(18)10-4-2-5-11(15)8-10/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: WULAQJUTVGSRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049979
• PubChem SID: 160986269
• PubChem CID: 16777517

CALCULATED PROPERTIES

• Acid pKa: 12.893516
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3483043
• LogD (pH = 7.4): 3.3536015
• Log P: 3.3536708
• Molar Refractivity: 76.1379 cm^3
• Polarizability: 27.704525 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