3-[(3-methoxyphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 805000
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: Cl.C1CCNCC1Cc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)CC1CCCNC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-15-13-6-2-4-11(9-13)8-12-5-3-7-14-10-12;/h2,4,6,9,12,14H,3,5,7-8,10H2,1H3;1H
• InChIKey: YYQAQRNCIJUOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxyphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(3-methoxyphenyl)methyl]piperidine hydrochloride
• Synonyms: 3-(3-METHOXY-BENZYL)-PIPERIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 179480-58-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7841809
• LogD (pH = 7.4): -0.22756587
• Log P: 2.443162
• Molar Refractivity: 62.4662 cm^3
• Polarizability: 24.636532 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%