2-chloro-N-(3,3-dimethylbutyl)acetamide

• ChemBase ID: 260620
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: C(=O)(NCCC(C)(C)C)CCl
• Canonical SMILES: ClCC(=O)NCCC(C)(C)C
• InChI: InChI=1S/C8H16ClNO/c1-8(2,3)4-5-10-7(11)6-9/h4-6H2,1-3H3,(H,10,11)
• InChIKey: DCSMYYDTXPAMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,3-dimethylbutyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,3-dimethylbutyl)acetamide
• Synonyms: 2-chloro-N-(3,3-dimethylbutyl)acetamide

Database IDs

• MDL Number: MFCD18785433
• PubChem SID: 164316530
• PubChem CID: 52908105

CALCULATED PROPERTIES

• Acid pKa: 13.608305
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6416968
• LogD (pH = 7.4): 1.6416966
• Log P: 1.6416968
• Molar Refractivity: 47.0131 cm^3
• Polarizability: 18.511997 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.92

Product Information

• Purity: 95%