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

• ChemBase ID: 63025
• Molecular Formular: C13H21ClN2O
• Molecular Mass: 256.77164
• Monoisotopic Mass: 256.13424098
• SMILES: N1(Cc2ccc(cc2)CN)CCC(CC1)O.Cl
• Canonical SMILES: NCc1ccc(cc1)CN1CCC(CC1)O.Cl
• InChI: InChI=1S/C13H20N2O.ClH/c14-9-11-1-3-12(4-2-11)10-15-7-5-13(16)6-8-15;/h1-4,13,16H,5-10,14H2;1H
• InChIKey: VWJMWVSVKKIPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606258
• PubChem SID: 162028764
• PubChem CID: 71298983

CALCULATED PROPERTIES

• Acid pKa: 15.1792555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.611696
• LogD (pH = 7.4): -2.9506776
• Log P: 0.35847062
• Molar Refractivity: 66.7984 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