2-bromo-N-[2-(cyclohex-1-en-1-yl)ethyl]butanamide

• ChemBase ID: 35724
• Molecular Formular: C12H20BrNO
• Molecular Mass: 274.1973
• Monoisotopic Mass: 273.07282627
• SMILES: C(=O)(NCCC1=CCCCC1)C(Br)CC
• Canonical SMILES: CCC(C(=O)NCCC1=CCCCC1)Br
• InChI: InChI=1S/C12H20BrNO/c1-2-11(13)12(15)14-9-8-10-6-4-3-5-7-10/h6,11H,2-5,7-9H2,1H3,(H,14,15)
• InChIKey: WDHAUNJRETWIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-(cyclohex-1-en-1-yl)ethyl]butanamide
• IUPAC Traditional name: 2-bromo-N-[2-(cyclohex-1-en-1-yl)ethyl]butanamide
• Synonyms: 2-Bromo-N-(2-cyclohex-1-en-1-ylethyl)butanamide

Database IDs

• MDL Number: MFCD12027365
• PubChem SID: 160999031
• PubChem CID: 25219780

CALCULATED PROPERTIES

• Acid pKa: 13.610762
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.082832
• LogD (pH = 7.4): 3.0828319
• Log P: 3.082832
• Molar Refractivity: 67.3902 cm^3
• Polarizability: 25.738674 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false