4-[2-(4-chloro-3-ethylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46303
• Molecular Formular: C15H23Cl2NO
• Molecular Mass: 304.25522
• Monoisotopic Mass: 303.11566972
• SMILES: c1(c(ccc(c1)OCCC1CCNCC1)Cl)CC.Cl
• Canonical SMILES: CCc1cc(OCCC2CCNCC2)ccc1Cl.Cl
• InChI: InChI=1S/C15H22ClNO.ClH/c1-2-13-11-14(3-4-15(13)16)18-10-7-12-5-8-17-9-6-12;/h3-4,11-12,17H,2,5-10H2,1H3;1H
• InChIKey: VYOKSRRZYXFXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chloro-3-ethylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(4-chloro-3-ethylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(4-Chloro-3-ethylphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560190
• PubChem SID: 162051066
• PubChem CID: 56829843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6169974
• LogD (pH = 7.4): 1.0733874
• Log P: 3.8485832
• Molar Refractivity: 76.6206 cm^3
• Polarizability: 30.154 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false