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

• ChemBase ID: 812485
• Molecular Formular: C14H21N
• Molecular Mass: 203.32324
• Monoisotopic Mass: 203.16739968
• SMILES: C1(CCNCC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)CC1CCNCC1
• InChI: InChI=1S/C14H21N/c1-11-3-4-14(9-12(11)2)10-13-5-7-15-8-6-13/h3-4,9,13,15H,5-8,10H2,1-2H3
• InChIKey: UGDSMWFVBHRRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 782504-68-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3181559
• LogD (pH = 7.4): 0.7750658
• Log P: 3.5497222
• Molar Refractivity: 66.1624 cm^3
• Polarizability: 25.690428 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%