2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethan-1-ol dihydrochloride

• ChemBase ID: 273505
• Molecular Formular: C14H24Cl2N2O
• Molecular Mass: 307.25916
• Monoisotopic Mass: 306.12656876
• SMILES: N1(CC(c2ccccc2)O)CCC(CC1)CN.Cl.Cl
• Canonical SMILES: NCC1CCN(CC1)CC(c1ccccc1)O.Cl.Cl
• InChI: InChI=1S/C14H22N2O.2ClH/c15-10-12-6-8-16(9-7-12)11-14(17)13-4-2-1-3-5-13;;/h1-5,12,14,17H,6-11,15H2;2*1H
• InChIKey: SDXARLOHULOLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethanol dihydrochloride
• Synonyms: 2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD18785496
• PubChem SID: 164329415
• PubChem CID: 54592861

CALCULATED PROPERTIES

• Acid pKa: 14.111754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.3286457
• LogD (pH = 7.4): -3.3875544
• Log P: 0.95608616
• Molar Refractivity: 70.763 cm^3
• Polarizability: 28.020056 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%