4-[2-(4-propoxyphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46634
• Molecular Formular: C16H26ClNO2
• Molecular Mass: 299.83614
• Monoisotopic Mass: 299.16520676
• SMILES: N1CCC(CCOc2ccc(cc2)OCCC)CC1.Cl
• Canonical SMILES: CCCOc1ccc(cc1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C16H25NO2.ClH/c1-2-12-18-15-3-5-16(6-4-15)19-13-9-14-7-10-17-11-8-14;/h3-6,14,17H,2,7-13H2,1H3;1H
• InChIKey: IPZNPPRDHSOLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-propoxyphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(4-propoxyphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(4-Piperidinyl)ethoxy]phenyl propyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560522
• PubChem SID: 162051397
• PubChem CID: 56830323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22337824
• LogD (pH = 7.4): 0.23301172
• Log P: 3.0082076
• Molar Refractivity: 77.9094 cm^3
• Polarizability: 30.902084 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