3-chloro-N-(3-chloropropyl)-2,2-dimethylpropanamide

• ChemBase ID: 79188
• Molecular Formular: C8H15Cl2NO
• Molecular Mass: 212.1168
• Monoisotopic Mass: 211.05306947
• SMILES: O=C(C(CCl)(C)C)NCCCCl
• Canonical SMILES: ClCCCNC(=O)C(CCl)(C)C
• InChI: InChI=1S/C8H15Cl2NO/c1-8(2,6-10)7(12)11-5-3-4-9/h3-6H2,1-2H3,(H,11,12)
• InChIKey: PVEPLMHMDLDGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-chloropropyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-(3-chloropropyl)-2,2-dimethylpropanamide
• Synonyms: N1-(3-chloropropyl)-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00109006
• PubChem SID: 162043951
• PubChem CID: 2774810

CALCULATED PROPERTIES

• Acid pKa: 13.61033
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7911942
• LogD (pH = 7.4): 1.7911942
• Log P: 1.7911944
• Molar Refractivity: 52.0994 cm^3
• Polarizability: 20.389004 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true