1-{[4-(aminomethyl)phenyl]methyl}piperidin-3-ol hydrochloride

• ChemBase ID: 62541
• Molecular Formular: C13H21ClN2O
• Molecular Mass: 256.77164
• Monoisotopic Mass: 256.13424098
• SMILES: N1(Cc2ccc(cc2)CN)CC(O)CCC1.Cl
• Canonical SMILES: NCc1ccc(cc1)CN1CCCC(C1)O.Cl
• InChI: InChI=1S/C13H20N2O.ClH/c14-8-11-3-5-12(6-4-11)9-15-7-1-2-13(16)10-15;/h3-6,13,16H,1-2,7-10,14H2;1H
• InChIKey: OZQVRKPACZINKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(aminomethyl)phenyl]methyl}piperidin-3-ol hydrochloride
• IUPAC Traditional name: 1-{[4-(aminomethyl)phenyl]methyl}piperidin-3-ol hydrochloride
• Synonyms: 1-(4-Aminomethyl-benzyl)-piperidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD21606007
• PubChem SID: 162028280
• PubChem CID: 71298750

CALCULATED PROPERTIES

• Acid pKa: 14.88586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.230284
• LogD (pH = 7.4): -2.6010065
• Log P: 0.81587356
• Molar Refractivity: 66.5776 cm^3
• Polarizability: 26.171816 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false