2-[(3-methylphenyl)methyl]piperidine

• ChemBase ID: 813160
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: C1CCNC(C1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC1CCCCN1
• InChI: InChI=1S/C13H19N/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-14-13/h4-6,9,13-14H,2-3,7-8,10H2,1H3
• InChIKey: JHOMCRVWZINNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383128-55-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.016871272
• LogD (pH = 7.4): 0.58186734
• Log P: 3.2438104
• Molar Refractivity: 60.9144 cm^3
• Polarizability: 23.924603 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%