2-bromo-3-methyl-1-(3-methylpiperidin-1-yl)butan-1-one

• ChemBase ID: 254269
• Molecular Formular: C11H20BrNO
• Molecular Mass: 262.1866
• Monoisotopic Mass: 261.07282627
• SMILES: C(=O)(N1CC(CCC1)C)C(Br)C(C)C
• Canonical SMILES: CC1CCCN(C1)C(=O)C(C(C)C)Br
• InChI: InChI=1S/C11H20BrNO/c1-8(2)10(12)11(14)13-6-4-5-9(3)7-13/h8-10H,4-7H2,1-3H3
• InChIKey: GELBNQNILVXHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-1-(3-methylpiperidin-1-yl)butan-1-one
• IUPAC Traditional name: 2-bromo-3-methyl-1-(3-methylpiperidin-1-yl)butan-1-one
• Synonyms: 2-bromo-3-methyl-1-(3-methylpiperidin-1-yl)butan-1-one

Database IDs

• MDL Number: MFCD09929629
• PubChem SID: 164310179
• PubChem CID: 24691371

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8115013
• LogD (pH = 7.4): 2.8115013
• Log P: 2.8115013
• Molar Refractivity: 62.0991 cm^3
• Polarizability: 24.168703 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%