3-[2-(4-methylphenoxy)ethyl]piperidine

• ChemBase ID: 21143
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1CC(CCOc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCCC1CCCNC1
• InChI: InChI=1S/C14H21NO/c1-12-4-6-14(7-5-12)16-10-8-13-3-2-9-15-11-13/h4-7,13,15H,2-3,8-11H2,1H3
• InChIKey: KFDOEPSKFIMJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methylphenoxy)ethyl]piperidine
• IUPAC Traditional name: 3-[2-(4-methylphenoxy)ethyl]piperidine
• Synonyms: 3-[2-(4-Methylphenoxy)ethyl]piperidine

Database IDs

• MDL Number: MFCD08688324
• PubChem SID: 160984450
• PubChem CID: 45075559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3563986
• LogD (pH = 7.4): 0.019651463
• Log P: 2.8779235
• Molar Refractivity: 67.1378 cm^3
• Polarizability: 26.483034 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false