3-[(4-methoxy-3-methylphenyl)methyl]piperidine

• ChemBase ID: 811288
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1CCNCC1Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CC1CCCNC1
• InChI: InChI=1S/C14H21NO/c1-11-8-12(5-6-14(11)16-2)9-13-4-3-7-15-10-13/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3
• InChIKey: VSWHSJOXIJXKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxy-3-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(4-methoxy-3-methylphenyl)methyl]piperidine
• Synonyms: 3-(4-METHOXY-3-METHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955288-19-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27184638
• LogD (pH = 7.4): 0.2613109
• Log P: 2.9565833
• Molar Refractivity: 67.5074 cm^3
• Polarizability: 26.40307 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%