N-(4-amino-2-methylphenyl)-3-chlorobenzamide

• ChemBase ID: 23063
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C14H13ClN2O/c1-9-7-12(16)5-6-13(9)17-14(18)10-3-2-4-11(15)8-10/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: QVSNGOMGEVBCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-3-chlorobenzamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-3-chlorobenzamide
• Synonyms: N-(4-Amino-2-methylphenyl)-3-chlorobenzamide

Database IDs

• MDL Number: MFCD03906895
• PubChem SID: 160986370
• PubChem CID: 960651

CALCULATED PROPERTIES

• Polarizability: 27.703423 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.6294775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3427913
• LogD (pH = 7.4): 3.3535297
• Log P: 3.3536708
• Molar Refractivity: 76.1379 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false