3-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]piperidine hydrochloride

• ChemBase ID: 47036
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: c1(c(cc(cc1)CC=C)OC)OC1CNCCC1.Cl
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OC1CCCNC1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-3-5-12-7-8-14(15(10-12)17-2)18-13-6-4-9-16-11-13;/h3,7-8,10,13,16H,1,4-6,9,11H2,2H3;1H
• InChIKey: KTVLKNALOGGSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]piperidine hydrochloride
• Synonyms: 3-(4-Allyl-2-methoxyphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560923
• PubChem SID: 162051799
• PubChem CID: 56830910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3044091
• LogD (pH = 7.4): 0.84393114
• Log P: 2.857635
• Molar Refractivity: 73.2073 cm^3
• Polarizability: 28.818663 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false