3-[2-(prop-2-en-1-yl)phenoxy]piperidine

• ChemBase ID: 20863
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: c1(OC2CNCCC2)c(CC=C)cccc1
• Canonical SMILES: C=CCc1ccccc1OC1CCCNC1
• InChI: InChI=1S/C14H19NO/c1-2-6-12-7-3-4-9-14(12)16-13-8-5-10-15-11-13/h2-4,7,9,13,15H,1,5-6,8,10-11H2
• InChIKey: WTQHYGPQAHXXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(prop-2-en-1-yl)phenoxy]piperidine
• IUPAC Traditional name: 3-[2-(prop-2-en-1-yl)phenoxy]piperidine
• Synonyms: 2-Allylphenyl 3-piperidinyl ether

Database IDs

• MDL Number: MFCD08686774
• PubChem SID: 160984170
• PubChem CID: 45075396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1515693
• LogD (pH = 7.4): 0.97409785
• Log P: 3.0153065
• Molar Refractivity: 66.7441 cm^3
• Polarizability: 26.325663 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