2-(2-chloroacetamido)-N-(propan-2-yl)benzamide

• ChemBase ID: 255490
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: C(=O)(c1c(NC(=O)CCl)cccc1)NC(C)C
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)NC(C)C
• InChI: InChI=1S/C12H15ClN2O2/c1-8(2)14-12(17)9-5-3-4-6-10(9)15-11(16)7-13/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: GGCQBQWEQNVUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-isopropylbenzamide
• Synonyms: 2-[(chloroacetyl)amino]-N-isopropylbenzamide

Database IDs

• MDL Number: MFCD03257530
• PubChem SID: 164311400
• PubChem CID: 25572626

CALCULATED PROPERTIES

• Acid pKa: 12.131639
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.245999
• LogD (pH = 7.4): 2.2459917
• Log P: 2.2459993
• Molar Refractivity: 68.8167 cm^3
• Polarizability: 25.428259 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.925

Product Information

• Purity: 95%