2-bromo-3-methyl-N-(2-methylcyclohexyl)butanamide

• ChemBase ID: 254257
• Molecular Formular: C12H22BrNO
• Molecular Mass: 276.21318
• Monoisotopic Mass: 275.08847633
• SMILES: C(=O)(NC1C(C)CCCC1)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)NC1CCCCC1C)Br)C
• InChI: InChI=1S/C12H22BrNO/c1-8(2)11(13)12(15)14-10-7-5-4-6-9(10)3/h8-11H,4-7H2,1-3H3,(H,14,15)
• InChIKey: WEOVVBCNLWNKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-N-(2-methylcyclohexyl)butanamide
• IUPAC Traditional name: 2-bromo-3-methyl-N-(2-methylcyclohexyl)butanamide
• Synonyms: 2-bromo-3-methyl-N-(2-methylcyclohexyl)butanamide

Database IDs

• MDL Number: MFCD09943478
• PubChem SID: 164310167
• PubChem CID: 24704184

CALCULATED PROPERTIES

• Acid pKa: 13.542645
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5367296
• LogD (pH = 7.4): 3.5367293
• Log P: 3.5367296
• Molar Refractivity: 66.0746 cm^3
• Polarizability: 25.98949 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.682

Product Information

• Purity: 95%