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

• ChemBase ID: 812484
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1(CCNCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CC1CCNCC1
• InChI: InChI=1S/C14H21NO/c1-11-9-13(3-4-14(11)16-2)10-12-5-7-15-8-6-12/h3-4,9,12,15H,5-8,10H2,1-2H3
• InChIKey: KZEYUIMALIEZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955287-82-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35293674
• LogD (pH = 7.4): 0.103973135
• Log P: 2.8786294
• Molar Refractivity: 67.5844 cm^3
• Polarizability: 26.403135 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%