4-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46535
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: N1CCC(CCOc2c(CC=C)cccc2)CC1.Cl
• Canonical SMILES: C=CCc1ccccc1OCCC1CCNCC1.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-2-5-15-6-3-4-7-16(15)18-13-10-14-8-11-17-12-9-14;/h2-4,6-7,14,17H,1,5,8-13H2;1H
• InChIKey: BADXMQRZWGCSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 4-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}piperidine hydrochloride
• Synonyms: 4-[2-(2-Allylphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560422
• PubChem SID: 162051298
• PubChem CID: 56830179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15353341
• LogD (pH = 7.4): 0.60992336
• Log P: 3.3851192
• Molar Refractivity: 76.4609 cm^3
• Polarizability: 30.01905 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