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

• ChemBase ID: 46265
• Molecular Formular: C17H26ClNO2
• Molecular Mass: 311.84684
• Monoisotopic Mass: 311.16520676
• SMILES: c1(c(ccc(c1)CC=C)OCCC1NCCCC1)OC.Cl
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C17H25NO2.ClH/c1-3-6-14-8-9-16(17(13-14)19-2)20-12-10-15-7-4-5-11-18-15;/h3,8-9,13,15,18H,1,4-7,10-12H2,2H3;1H
• InChIKey: UDZAMDXOGFQSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560152
• PubChem SID: 162051028
• PubChem CID: 56829780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13662885
• LogD (pH = 7.4): 0.7295319
• Log P: 3.3621635
• Molar Refractivity: 82.6737 cm^3
• Polarizability: 32.50897 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false