4-[(3-methylphenyl)methyl]piperidine

• ChemBase ID: 812349
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: C1(CCNCC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C13H19N/c1-11-3-2-4-13(9-11)10-12-5-7-14-8-6-12/h2-4,9,12,14H,5-8,10H2,1H3
• InChIKey: RIMFOUPCWRHPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 496056-53-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.19526549
• LogD (pH = 7.4): 0.2616444
• Log P: 3.036301
• Molar Refractivity: 61.1212 cm^3
• Polarizability: 23.92546 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%