3-(2-propylphenoxy)piperidine hydrochloride

• ChemBase ID: 47210
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: c1(OC2CNCCC2)c(CCC)cccc1.Cl
• Canonical SMILES: CCCc1ccccc1OC1CCCNC1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-2-6-12-7-3-4-9-14(12)16-13-8-5-10-15-11-13;/h3-4,7,9,13,15H,2,5-6,8,10-11H2,1H3;1H
• InChIKey: JSXFGSOERHLSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-propylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-propylphenoxy)piperidine hydrochloride
• Synonyms: 3-(2-Propylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561087
• PubChem SID: 162051973
• PubChem CID: 53409255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14964683
• LogD (pH = 7.4): 1.2616144
• Log P: 3.3192945
• Molar Refractivity: 66.7 cm^3
• Polarizability: 26.483343 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false