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

• ChemBase ID: 806744
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: Cl.C1CCNCC1Cc1cc(ccc1)OCC
• Canonical SMILES: CCOc1cccc(c1)CC1CCCNC1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-2-16-14-7-3-5-12(10-14)9-13-6-4-8-15-11-13;/h3,5,7,10,13,15H,2,4,6,8-9,11H2,1H3;1H
• InChIKey: NDKTUDPNFMGWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.4273681
• LogD (pH = 7.4): 0.12934776
• Log P: 2.79997
• Molar Refractivity: 67.2148 cm^3
• Polarizability: 26.482422 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Product Information

• Purity: 98%