3-[(2-methylphenyl)methyl]piperidine

• ChemBase ID: 50188
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: c1(CC2CNCCC2)c(C)cccc1
• Canonical SMILES: Cc1ccccc1CC1CCCNC1
• InChI: InChI=1S/C13H19N/c1-11-5-2-3-7-13(11)9-12-6-4-8-14-10-12/h2-3,5,7,12,14H,4,6,8-10H2,1H3
• InChIKey: PKKKUNQUYXLKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(2-methylphenyl)methyl]piperidine
• Synonyms: 3-(2-Methylbenzyl)piperidine; 3-(2-METHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955314-92-8
• MDL Number: MFCD05863599
• PubChem SID: 162054951
• PubChem CID: 17039520

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11381151
• LogD (pH = 7.4): 0.42734215
• Log P: 3.1142545
• Molar Refractivity: 61.0442 cm^3
• Polarizability: 23.925339 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%