3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine

• ChemBase ID: 811290
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: C1CCNCC1Cc1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)CC1CCCNC1
• InChI: InChI=1S/C15H23NO/c1-11-7-14(8-12(2)15(11)17-3)9-13-5-4-6-16-10-13/h7-8,13,16H,4-6,9-10H2,1-3H3
• InChIKey: ZESQHEWDOKFKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
• Synonyms: 3-(4-METHOXY-3,5-DIMETHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 779323-34-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2414731
• LogD (pH = 7.4): 0.7723609
• Log P: 3.4700046
• Molar Refractivity: 72.5486 cm^3
• Polarizability: 28.170273 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%