2-[(3-ethoxyphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 806775
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: Cl.C1CCNC(C1)Cc1cc(ccc1)OCC
• Canonical SMILES: CCOc1cccc(c1)CC1CCCCN1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-2-16-14-8-5-6-12(11-14)10-13-7-3-4-9-15-13;/h5-6,8,11,13,15H,2-4,7,9-10H2,1H3;1H
• InChIKey: NPUGUBDDXXIXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethoxyphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[(3-ethoxyphenyl)methyl]piperidine hydrochloride
• Synonyms: 2-(3-ETHOXY-BENZYL)-PIPERIDINE HYDROCHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29475763
• LogD (pH = 7.4): 0.32150668
• Log P: 2.9295259
• Molar Refractivity: 67.085 cm^3
• Polarizability: 26.481646 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%