3-[(4-ethylphenyl)methyl]piperidine

• ChemBase ID: 812491
• Molecular Formular: C14H21N
• Molecular Mass: 203.32324
• Monoisotopic Mass: 203.16739968
• SMILES: C1CCNCC1Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C14H21N/c1-2-12-5-7-13(8-6-12)10-14-4-3-9-15-11-14/h5-8,14-15H,2-4,9-11H2,1H3
• InChIKey: YAEHFYBHWGPWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955287-70-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33064556
• LogD (pH = 7.4): 0.8693615
• Log P: 3.558823
• Molar Refractivity: 65.6452 cm^3
• Polarizability: 25.771223 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%