2-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine

• ChemBase ID: 804668
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: C1CCNC(C1)Cc1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)CC1CCCCN1
• InChI: InChI=1S/C15H23NO/c1-11-8-13(9-12(2)15(11)17-3)10-14-6-4-5-7-16-14/h8-9,14,16H,4-7,10H2,1-3H3
• InChIKey: BXCSCSJHYFFWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
• IUPAC Traditional name: 2-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
• Synonyms: 2-(4-METHOXY-3,5-DIMETHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955315-30-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37183794
• LogD (pH = 7.4): 0.9204041
• Log P: 3.5995605
• Molar Refractivity: 72.4188 cm^3
• Polarizability: 28.169521 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%