2-[(1-benzylpiperidin-4-yl)(methyl)amino]ethan-1-ol

• ChemBase ID: 274711
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(CCC(CC1)N(CCO)C)Cc1ccccc1
• Canonical SMILES: OCCN(C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C15H24N2O/c1-16(11-12-18)15-7-9-17(10-8-15)13-14-5-3-2-4-6-14/h2-6,15,18H,7-13H2,1H3
• InChIKey: TUEBPPKDRLPUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzylpiperidin-4-yl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(1-benzylpiperidin-4-yl)(methyl)amino]ethanol
• Synonyms: 2-[(1-benzylpiperidin-4-yl)(methyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD18838958
• PubChem SID: 164330621
• PubChem CID: 54593332

CALCULATED PROPERTIES

• Acid pKa: 15.593299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9446843
• LogD (pH = 7.4): -1.4600008
• Log P: 1.2513467
• Molar Refractivity: 76.3441 cm^3
• Polarizability: 29.868357 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%