2-chloro-N-(2-methylbutan-2-yl)propanamide

• ChemBase ID: 253840
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: C(=O)(NC(CC)(C)C)C(Cl)C
• Canonical SMILES: CCC(NC(=O)C(Cl)C)(C)C
• InChI: InChI=1S/C8H16ClNO/c1-5-8(3,4)10-7(11)6(2)9/h6H,5H2,1-4H3,(H,10,11)
• InChIKey: HPEFGDWNJFYURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methylbutan-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-methylbutan-2-yl)propanamide
• Synonyms: 2-chloro-N-(2-methylbutan-2-yl)propanamide

Database IDs

• MDL Number: MFCD09930823
• PubChem SID: 164309750
• PubChem CID: 24692490

CALCULATED PROPERTIES

• Acid pKa: 13.340518
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8759779
• LogD (pH = 7.4): 1.8759774
• Log P: 1.8759779
• Molar Refractivity: 46.9393 cm^3
• Polarizability: 18.512938 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%