3-[(2-methoxy-5-methylphenyl)methyl]piperidine

• ChemBase ID: 811287
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1CCNCC1Cc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1CC1CCCNC1)C
• InChI: InChI=1S/C14H21NO/c1-11-5-6-14(16-2)13(8-11)9-12-4-3-7-15-10-12/h5-6,8,12,15H,3-4,7,9-10H2,1-2H3
• InChIKey: YTSHBJLBSBZDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxy-5-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(2-methoxy-5-methylphenyl)methyl]piperidine
• Synonyms: 3-(2-METHOXY-5-METHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955315-16-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26979533
• LogD (pH = 7.4): 0.30656782
• Log P: 2.9565833
• Molar Refractivity: 67.5074 cm^3
• Polarizability: 26.403088 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%