N-(5-amino-2-methylphenyl)-3-chlorobenzamide

• ChemBase ID: 22752
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(Nc1cc(N)ccc1C)c1cc(Cl)ccc1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C14H13ClN2O/c1-9-5-6-12(16)8-13(9)17-14(18)10-3-2-4-11(15)7-10/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: ITLBCCRONRLQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043899
• PubChem SID: 160986059
• PubChem CID: 16771596

CALCULATED PROPERTIES

• Acid pKa: 12.848917
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3364964
• LogD (pH = 7.4): 3.3534486
• Log P: 3.3536708
• Molar Refractivity: 76.1379 cm^3
• Polarizability: 27.703678 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