4-[2-(2,5-dichlorophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46471
• Molecular Formular: C13H18Cl3NO
• Molecular Mass: 310.64712
• Monoisotopic Mass: 309.04539724
• SMILES: c1(cc(ccc1Cl)Cl)OCCC1CCNCC1.Cl
• Canonical SMILES: Clc1ccc(cc1OCCC1CCNCC1)Cl.Cl
• InChI: InChI=1S/C13H17Cl2NO.ClH/c14-11-1-2-12(15)13(9-11)17-8-5-10-3-6-16-7-4-10;/h1-2,9-10,16H,3-8H2;1H
• InChIKey: SEJDUOMLFBTAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,5-dichlorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(2,5-dichlorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(2,5-Dichlorophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560358
• PubChem SID: 162051234
• PubChem CID: 56830096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26305205
• LogD (pH = 7.4): 0.719442
• Log P: 3.4946377
• Molar Refractivity: 71.7832 cm^3
• Polarizability: 28.452785 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false