3-[2-(pentyloxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46356
• Molecular Formular: C12H26ClNO
• Molecular Mass: 235.79394
• Monoisotopic Mass: 235.17029214
• SMILES: N1CC(CCOCCCCC)CCC1.Cl
• Canonical SMILES: CCCCCOCCC1CCCNC1.Cl
• InChI: InChI=1S/C12H25NO.ClH/c1-2-3-4-9-14-10-7-12-6-5-8-13-11-12;/h12-13H,2-11H2,1H3;1H
• InChIKey: FDCIEDFSCVFPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pentyloxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(pentyloxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(Pentyloxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560243
• PubChem SID: 162051119
• PubChem CID: 53409520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.79237765
• LogD (pH = 7.4): -0.41633484
• Log P: 2.4419446
• Molar Refractivity: 61.0625 cm^3
• Polarizability: 24.334522 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false