4-[2-(2-methoxy-4-propylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46759
• Molecular Formular: C17H28ClNO2
• Molecular Mass: 313.86272
• Monoisotopic Mass: 313.18085682
• SMILES: c1(c(ccc(c1)CCC)OCCC1CCNCC1)OC.Cl
• Canonical SMILES: CCCc1ccc(c(c1)OC)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C17H27NO2.ClH/c1-3-4-15-5-6-16(17(13-15)19-2)20-12-9-14-7-10-18-11-8-14;/h5-6,13-14,18H,3-4,7-12H2,1-2H3;1H
• InChIKey: GFQIOVNPPRXDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxy-4-propylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(2-methoxy-4-propylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(2-Methoxy-4-propylphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560646
• PubChem SID: 162051522
• PubChem CID: 56830488

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29985014
• LogD (pH = 7.4): 0.75624007
• Log P: 3.531436
• Molar Refractivity: 82.88 cm^3
• Polarizability: 32.669323 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