2-bromo-N-cyclohexyl-N,3-dimethylbutanamide

• ChemBase ID: 254268
• Molecular Formular: C12H22BrNO
• Molecular Mass: 276.21318
• Monoisotopic Mass: 275.08847633
• SMILES: C(=O)(N(C1CCCCC1)C)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)N(C1CCCCC1)C)C(C)C
• InChI: InChI=1S/C12H22BrNO/c1-9(2)11(13)12(15)14(3)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3
• InChIKey: AYGRHGZTYRNMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-cyclohexyl-N,3-dimethylbutanamide
• IUPAC Traditional name: 2-bromo-N-cyclohexyl-N,3-dimethylbutanamide
• Synonyms: 2-bromo-N-cyclohexyl-N,3-dimethylbutanamide

Database IDs

• MDL Number: MFCD09931003
• PubChem SID: 164310178
• PubChem CID: 24692648

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.395433
• LogD (pH = 7.4): 3.395433
• Log P: 3.395433
• Molar Refractivity: 66.4997 cm^3
• Polarizability: 25.989494 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 3.439

Product Information

• Purity: 95%