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

• ChemBase ID: 46220
• Molecular Formular: C14H21Cl2NO2
• Molecular Mass: 306.22804
• Monoisotopic Mass: 305.09493428
• SMILES: c1(cc(ccc1OCCC1CNCCC1)OC)Cl.Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C14H20ClNO2.ClH/c1-17-12-4-5-14(13(15)9-12)18-8-6-11-3-2-7-16-10-11;/h4-5,9,11,16H,2-3,6-8,10H2,1H3;1H
• InChIKey: AIUNSPFECSKTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560107
• PubChem SID: 162050983
• PubChem CID: 56829736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4234466
• LogD (pH = 7.4): -0.047396515
• Log P: 2.8108757
• Molar Refractivity: 73.3646 cm^3
• Polarizability: 29.098457 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false