3-[(3,4-dimethoxyphenyl)methyl]piperidine

• ChemBase ID: 811281
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C1CCNCC1Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC1CCCNC1
• InChI: InChI=1S/C14H21NO2/c1-16-13-6-5-11(9-14(13)17-2)8-12-4-3-7-15-10-12/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3
• InChIKey: CMTAXWPDUQFGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(3,4-dimethoxyphenyl)methyl]piperidine
• Synonyms: 3-(3,4-DIMETHOXY-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 420137-11-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9424112
• LogD (pH = 7.4): -0.39769495
• Log P: 2.2854905
• Molar Refractivity: 68.9294 cm^3
• Polarizability: 27.136236 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%