2-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46537
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: N1C(CCOc2c(CC=C)cccc2)CCCC1.Cl
• Canonical SMILES: C=CCc1ccccc1OCCC1CCCCN1.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-2-7-14-8-3-4-10-16(14)18-13-11-15-9-5-6-12-17-15;/h2-4,8,10,15,17H,1,5-7,9,11-13H2;1H
• InChIKey: VNZPKYBEKCBTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 2-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}piperidine hydrochloride
• Synonyms: 2-[2-(2-Allylphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560424
• PubChem SID: 162051300
• PubChem CID: 56830183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29430008
• LogD (pH = 7.4): 0.8872027
• Log P: 3.5198348
• Molar Refractivity: 76.2105 cm^3
• Polarizability: 30.019049 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false