2-[2-(3-chlorophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46549
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: N1C(CCOc2cc(Cl)ccc2)CCCC1.Cl
• Canonical SMILES: Clc1cccc(c1)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c14-11-4-3-6-13(10-11)16-9-7-12-5-1-2-8-15-12;/h3-4,6,10,12,15H,1-2,5,7-9H2;1H
• InChIKey: CSRBDJJCLFGNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-chlorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(3-chlorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-(3-Chlorophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560436
• PubChem SID: 162051312
• PubChem CID: 56830205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20022596
• LogD (pH = 7.4): 0.39267656
• Log P: 3.0253088
• Molar Refractivity: 66.728 cm^3
• Polarizability: 26.556238 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