3-benzylpiperidine hydrochloride

• ChemBase ID: 76421
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: N1CC(Cc2ccccc2)CCC1.Cl
• Canonical SMILES: C1CCC(CN1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12;/h1-3,5-6,12-13H,4,7-10H2;1H
• InChIKey: FGNRGDZYDGAZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylpiperidine hydrochloride
• IUPAC Traditional name: 3-benzylpiperidine hydrochloride
• Synonyms: 3-Benzylpiperidine hydrochloride

Database IDs

• MDL Number: MFCD04113626
• PubChem SID: 162041326
• PubChem CID: 16187876

CALCULATED PROPERTIES

• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6269857
• LogD (pH = 7.4): -0.080483206
• Log P: 2.6008332
• Molar Refractivity: 56.003 cm^3
• Polarizability: 22.160116 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant/Moisture Sensitive