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

• ChemBase ID: 812476
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C1(CCNCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC1CCNCC1
• InChI: InChI=1S/C14H21NO2/c1-16-13-4-3-12(10-14(13)17-2)9-11-5-7-15-8-6-11/h3-4,10-11,15H,5-9H2,1-2H3
• InChIKey: CYUJXLCFTXECTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121278-66-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0240294
• LogD (pH = 7.4): -0.56711954
• Log P: 2.207537
• Molar Refractivity: 69.0064 cm^3
• Polarizability: 27.1363 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%