3-{[(2-chlorophenyl)methoxy]methyl}piperidine hydrochloride

• ChemBase ID: 47125
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: c1(c(Cl)cccc1)COCC1CNCCC1.Cl
• Canonical SMILES: Clc1ccccc1COCC1CCCNC1.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c14-13-6-2-1-5-12(13)10-16-9-11-4-3-7-15-8-11;/h1-2,5-6,11,15H,3-4,7-10H2;1H
• InChIKey: KATHQUMWMDUPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chlorophenyl)methoxy]methyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{[(2-chlorophenyl)methoxy]methyl}piperidine hydrochloride
• Synonyms: 3-{[(2-Chlorobenzyl)oxy]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561007
• PubChem SID: 162051888
• PubChem CID: 56831010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.63024896
• LogD (pH = 7.4): -0.11530093
• Log P: 2.5989828
• Molar Refractivity: 67.3055 cm^3
• Polarizability: 26.568808 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