3-[(4-ethoxyphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 806611
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: Cl.C1CCNCC1Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC1CCCNC1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-2-16-14-7-5-12(6-8-14)10-13-4-3-9-15-11-13;/h5-8,13,15H,2-4,9-11H2,1H3;1H
• InChIKey: YWHZLNOWDQPPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethoxyphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(4-ethoxyphenyl)methyl]piperidine hydrochloride
• Synonyms: 3-(4-ETHOXY-BENZYL)-PIPERIDINE HYDROCHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42834714
• LogD (pH = 7.4): 0.10730441
• Log P: 2.79997
• Molar Refractivity: 67.2148 cm^3
• Polarizability: 26.481754 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%