2-bromo-N-cycloheptyl-3-methylbutanamide

• ChemBase ID: 254254
• Molecular Formular: C12H22BrNO
• Molecular Mass: 276.21318
• Monoisotopic Mass: 275.08847633
• SMILES: C(=O)(NC1CCCCCC1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)NC1CCCCCC1)C(C)C
• InChI: InChI=1S/C12H22BrNO/c1-9(2)11(13)12(15)14-10-7-5-3-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,14,15)
• InChIKey: NYFYBLMROGEUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11643987
• PubChem SID: 164310164
• PubChem CID: 43244716

CALCULATED PROPERTIES

• Acid pKa: 13.552919
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6163254
• LogD (pH = 7.4): 3.6163251
• Log P: 3.6163254
• Molar Refractivity: 66.204 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

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.722

Product Information

• Purity: 95%