3-[(3-methylphenyl)methyl]piperidine

• ChemBase ID: 812490
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: C1CCNCC1Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC1CCCNC1
• InChI: InChI=1S/C13H19N/c1-11-4-2-5-12(8-11)9-13-6-3-7-14-10-13/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3
• InChIKey: QGDXLGZYLHVIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955287-64-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11365945
• LogD (pH = 7.4): 0.4307929
• Log P: 3.1142545
• Molar Refractivity: 61.0442 cm^3
• Polarizability: 23.925392 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%