2-{4-[(methylamino)methyl]piperidin-1-yl}-1-phenylethan-1-ol

• ChemBase ID: 271351
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(CC(c2ccccc2)O)CCC(CC1)CNC
• Canonical SMILES: CNCC1CCN(CC1)CC(c1ccccc1)O
• InChI: InChI=1S/C15H24N2O/c1-16-11-13-7-9-17(10-8-13)12-15(18)14-5-3-2-4-6-14/h2-6,13,15-16,18H,7-12H2,1H3
• InChIKey: IIIOFCNWSVIVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(methylamino)methyl]piperidin-1-yl}-1-phenylethan-1-ol
• IUPAC Traditional name: 2-{4-[(methylamino)methyl]piperidin-1-yl}-1-phenylethanol
• Synonyms: 2-{4-[(methylamino)methyl]piperidin-1-yl}-1-phenylethan-1-ol

Database IDs

• MDL Number: MFCD18838658
• PubChem SID: 164327261
• PubChem CID: 54592606

CALCULATED PROPERTIES

• Acid pKa: 14.111834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.0667706
• LogD (pH = 7.4): -3.2056148
• Log P: 1.3886666
• Molar Refractivity: 75.5376 cm^3
• Polarizability: 29.865898 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%