2-bromo-N-cyclooctyl-3-methylbutanamide

• ChemBase ID: 254253
• Molecular Formular: C13H24BrNO
• Molecular Mass: 290.23976
• Monoisotopic Mass: 289.10412639
• SMILES: C(=O)(NC1CCCCCCC1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)NC1CCCCCCC1)C(C)C
• InChI: InChI=1S/C13H24BrNO/c1-10(2)12(14)13(16)15-11-8-6-4-3-5-7-9-11/h10-12H,3-9H2,1-2H3,(H,15,16)
• InChIKey: VXZCRQBHBRUAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-cyclooctyl-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-cyclooctyl-3-methylbutanamide
• Synonyms: 2-bromo-N-cyclooctyl-3-methylbutanamide

Database IDs

• MDL Number: MFCD09933565
• PubChem SID: 164310163
• PubChem CID: 24695020

CALCULATED PROPERTIES

• Acid pKa: 13.613738
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.060894
• LogD (pH = 7.4): 4.060894
• Log P: 4.060894
• Molar Refractivity: 70.805 cm^3
• Polarizability: 27.813047 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.281

Product Information

• Purity: 95%