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

• ChemBase ID: 46355
• Molecular Formular: C12H26ClNO
• Molecular Mass: 235.79394
• Monoisotopic Mass: 235.17029214
• SMILES: N1CCC(CCOCCCCC)CC1.Cl
• Canonical SMILES: CCCCCOCCC1CCNCC1.Cl
• InChI: InChI=1S/C12H25NO.ClH/c1-2-3-4-10-14-11-7-12-5-8-13-9-6-12;/h12-13H,2-11H2,1H3;1H
• InChIKey: UPTTUUSTPJMNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pentyloxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(pentyloxy)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(Pentyloxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560242
• PubChem SID: 162051118
• PubChem CID: 53410002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8675948
• LogD (pH = 7.4): -0.4112049
• Log P: 2.363991
• Molar Refractivity: 61.1395 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