2-bromo-1-(3,5-dimethylpiperidin-1-yl)-3-methylbutan-1-one

• ChemBase ID: 254271
• Molecular Formular: C12H22BrNO
• Molecular Mass: 276.21318
• Monoisotopic Mass: 275.08847633
• SMILES: N1(C(=O)C(Br)C(C)C)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CN(C1)C(=O)C(C(C)C)Br
• InChI: InChI=1S/C12H22BrNO/c1-8(2)11(13)12(15)14-6-9(3)5-10(4)7-14/h8-11H,5-7H2,1-4H3
• InChIKey: NSMZGWTYMABJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,5-dimethylpiperidin-1-yl)-3-methylbutan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,5-dimethylpiperidin-1-yl)-3-methylbutan-1-one
• Synonyms: 2-bromo-1-(3,5-dimethylpiperidin-1-yl)-3-methylbutan-1-one

Database IDs

• MDL Number: MFCD09946081
• PubChem SID: 164310181
• PubChem CID: 24706589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.176474
• LogD (pH = 7.4): 3.176474
• Log P: 3.176474
• Molar Refractivity: 66.5707 cm^3
• Polarizability: 25.989494 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%