2-[2-(pent-4-en-1-yloxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46349
• Molecular Formular: C12H24ClNO
• Molecular Mass: 233.77806
• Monoisotopic Mass: 233.15464207
• SMILES: N1C(CCOCCCC=C)CCCC1.Cl
• Canonical SMILES: C=CCCCOCCC1CCCCN1.Cl
• InChI: InChI=1S/C12H23NO.ClH/c1-2-3-6-10-14-11-8-12-7-4-5-9-13-12;/h2,12-13H,1,3-11H2;1H
• InChIKey: ZMWSQKXCTOYHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pent-4-en-1-yloxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(pent-4-en-1-yloxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-(4-Pentenyloxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560236
• PubChem SID: 162051112
• PubChem CID: 53408886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0368464
• LogD (pH = 7.4): -0.5799038
• Log P: 2.1947186
• Molar Refractivity: 60.9332 cm^3
• Polarizability: 24.098257 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