3-chloro-N-[2-(2-chlorophenyl)ethyl]-2,2-dimethylpropanamide

• ChemBase ID: 79182
• Molecular Formular: C13H17Cl2NO
• Molecular Mass: 274.18618
• Monoisotopic Mass: 273.06871953
• SMILES: O=C(C(CCl)(C)C)NCCc1ccccc1Cl
• Canonical SMILES: ClCC(C(=O)NCCc1ccccc1Cl)(C)C
• InChI: InChI=1S/C13H17Cl2NO/c1-13(2,9-14)12(17)16-8-7-10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3,(H,16,17)
• InChIKey: VRRFXCMOQBCUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(2-chlorophenyl)ethyl]-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-[2-(2-chlorophenyl)ethyl]-2,2-dimethylpropanamide
• Synonyms: N1-(2-chlorophenethyl)-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00828903
• PubChem SID: 162043945
• PubChem CID: 2774799

CALCULATED PROPERTIES

• Acid pKa: 13.526979
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6839237
• LogD (pH = 7.4): 3.6839235
• Log P: 3.683924
• Molar Refractivity: 72.0631 cm^3
• Polarizability: 28.125824 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true