N-(3-amino-4-chlorophenyl)-2-methylbenzamide

• ChemBase ID: 23116
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C14H13ClN2O/c1-9-4-2-3-5-11(9)14(18)17-10-6-7-12(15)13(16)8-10/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: UNPOAGTWFGIEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-methylbenzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-methylbenzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-methylbenzamide

Database IDs

• MDL Number: MFCD09045220
• PubChem SID: 160986423
• PubChem CID: 16772892

CALCULATED PROPERTIES

• Acid pKa: 12.641507
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3533082
• LogD (pH = 7.4): 3.3536637
• Log P: 3.3536708
• Molar Refractivity: 76.1379 cm^3
• Polarizability: 27.703968 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