2-[(3,4-dimethoxyphenyl)methyl]piperidine

• ChemBase ID: 813157
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C1CCNC(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC1CCCCN1
• InChI: InChI=1S/C14H21NO2/c1-16-13-7-6-11(10-14(13)17-2)9-12-5-3-4-8-15-12/h6-7,10,12,15H,3-5,8-9H2,1-2H3
• InChIKey: DZYNVPSRGBLHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]piperidine
• Synonyms: 2-(3,4-DIMETHOXY-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 102458-70-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8090295
• LogD (pH = 7.4): -0.18901978
• Log P: 2.4150465
• Molar Refractivity: 68.7996 cm^3
• Polarizability: 27.135496 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%