2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]acetamide

• ChemBase ID: 251691
• Molecular Formular: C13H24ClNO
• Molecular Mass: 245.78876
• Monoisotopic Mass: 245.15464207
• SMILES: C(=O)(NC1CCC(C(CC)(C)C)CC1)CCl
• Canonical SMILES: ClCC(=O)NC1CCC(CC1)C(CC)(C)C
• InChI: InChI=1S/C13H24ClNO/c1-4-13(2,3)10-5-7-11(8-6-10)15-12(16)9-14/h10-11H,4-9H2,1-3H3,(H,15,16)
• InChIKey: UGMTZUDHQBTDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]acetamide
• Synonyms: 2-chloro-N-[4-(1,1-dimethylpropyl)cyclohexyl]acetamide

Database IDs

• MDL Number: MFCD07691377
• PubChem SID: 164307601
• PubChem CID: 7131836

CALCULATED PROPERTIES

• Acid pKa: 13.696715
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2932248
• LogD (pH = 7.4): 3.2932246
• Log P: 3.2932248
• Molar Refractivity: 67.9043 cm^3
• Polarizability: 26.973492 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.941

Product Information

• Purity: 95%