4-(2-chloro-4-methoxyphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 46989
• Molecular Formular: C13H19Cl2NO2
• Molecular Mass: 292.20146
• Monoisotopic Mass: 291.07928421
• SMILES: c1(cc(ccc1OCC1CCNCC1)OC)Cl.Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCC1CCNCC1.Cl
• InChI: InChI=1S/C13H18ClNO2.ClH/c1-16-11-2-3-13(12(14)8-11)17-9-10-4-6-15-7-5-10;/h2-3,8,10,15H,4-7,9H2,1H3;1H
• InChIKey: ODHDCCHVKIYZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560876
• PubChem SID: 162051752
• PubChem CID: 56830854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.865114
• LogD (pH = 7.4): -0.4043432
• Log P: 2.3663068
• Molar Refractivity: 68.7636 cm^3
• Polarizability: 27.259537 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false