3-[(4-methylphenyl)methyl]piperidine

• ChemBase ID: 266348
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: N1CC(Cc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C13H19N/c1-11-4-6-12(7-5-11)9-13-3-2-8-14-10-13/h4-7,13-14H,2-3,8-10H2,1H3
• InChIKey: DUOKGZWRUWUHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136421-81-3
• MDL Number: MFCD05863597
• PubChem SID: 164322258
• PubChem CID: 5131075

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11396272
• LogD (pH = 7.4): 0.42388418
• Log P: 3.1142545
• Molar Refractivity: 61.0442 cm^3
• Polarizability: 23.925058 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.371

Product Information

• Purity: 95%; 98%