4-amino-2-chloro-N-(propan-2-yl)benzamide

• ChemBase ID: 123790
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(C(=O)NC(C)C)c(cc(cc1)N)Cl
• Canonical SMILES: CC(NC(=O)c1ccc(cc1Cl)N)C
• InChI: InChI=1S/C10H13ClN2O/c1-6(2)13-10(14)8-4-3-7(12)5-9(8)11/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: PQLLYWSYNFDCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 4-amino-2-chloro-N-isopropylbenzamide
• Synonyms: 4-amino-2-chloro-N-isopropylbenzamide

Database IDs

• CAS Number: 926256-14-6
• MDL Number: MFCD09049628
• PubChem SID: 162218143
• PubChem CID: 16777178

CALCULATED PROPERTIES

• Acid pKa: 14.476103
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5952486
• LogD (pH = 7.4): 1.5960536
• Log P: 1.5960639
• Molar Refractivity: 58.7057 cm^3
• Polarizability: 21.725594 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true