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

• ChemBase ID: 47037
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: c1(c(cc(cc1)CC=C)OC)OC1CCNCC1.Cl
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OC1CCNCC1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-3-4-12-5-6-14(15(11-12)17-2)18-13-7-9-16-10-8-13;/h3,5-6,11,13,16H,1,4,7-10H2,2H3;1H
• InChIKey: UVFZVAHCVBNLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560924
• PubChem SID: 162051800
• PubChem CID: 56830912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8071664
• LogD (pH = 7.4): 0.037153292
• Log P: 2.4002323
• Molar Refractivity: 73.4281 cm^3
• Polarizability: 28.818718 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