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

• ChemBase ID: 811289
• Molecular Formular: C14H21N
• Molecular Mass: 203.32324
• Monoisotopic Mass: 203.16739968
• SMILES: C1CCNCC1Cc1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)CC1CCCNC1
• InChI: InChI=1S/C14H21N/c1-11-5-6-13(8-12(11)2)9-14-4-3-7-15-10-14/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3
• InChIKey: BLJTVSMGCQIMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955315-18-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39937454
• LogD (pH = 7.4): 0.9353704
• Log P: 3.627676
• Molar Refractivity: 66.0854 cm^3
• Polarizability: 25.690361 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%