4-[2-(4-chlorophenyl)ethyl]piperidine hydrochloride

• ChemBase ID: 34143
• Molecular Formular: C13H19Cl2N
• Molecular Mass: 260.20266
• Monoisotopic Mass: 259.08945497
• SMILES: c1(ccc(cc1)Cl)CCC1CCNCC1.Cl
• Canonical SMILES: Clc1ccc(cc1)CCC1CCNCC1.Cl
• InChI: InChI=1S/C13H18ClN.ClH/c14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12;/h3-6,12,15H,1-2,7-10H2;1H
• InChIKey: FWFQHUXZSVCRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(4-Chlorophenyl)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD09028980
• PubChem SID: 160997450
• PubChem CID: 44890765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33990458
• LogD (pH = 7.4): 0.7962302
• Log P: 3.5714927
• Molar Refractivity: 65.4858 cm^3
• Polarizability: 25.805506 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false