2-(2-chloroacetamido)-N-(2-methylpropyl)benzamide

• ChemBase ID: 234494
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1(C(=O)NCC(C)C)c(NC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)NCC(C)C
• InChI: InChI=1S/C13H17ClN2O2/c1-9(2)8-15-13(18)10-5-3-4-6-11(10)16-12(17)7-14/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: KIYDHIXOFIPEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-(2-methylpropyl)benzamide
• Synonyms: 2-[(chloroacetyl)amino]-N-isobutylbenzamide

Database IDs

• MDL Number: MFCD06357378
• PubChem SID: 164290404
• PubChem CID: 4583535

CALCULATED PROPERTIES

• Acid pKa: 12.131763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7169192
• LogD (pH = 7.4): 2.7169118
• Log P: 2.7169194
• Molar Refractivity: 73.3935 cm^3
• Polarizability: 27.260118 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.544

Product Information

• Purity: 95%