3-[(pent-4-en-1-yloxy)methyl]piperidine hydrochloride

• ChemBase ID: 47110
• Molecular Formular: C11H22ClNO
• Molecular Mass: 219.75148
• Monoisotopic Mass: 219.13899201
• SMILES: N1CC(COCCCC=C)CCC1.Cl
• Canonical SMILES: C=CCCCOCC1CCCNC1.Cl
• InChI: InChI=1S/C11H21NO.ClH/c1-2-3-4-8-13-10-11-6-5-7-12-9-11;/h2,11-12H,1,3-10H2;1H
• InChIKey: DPCBYTXZGMMGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pent-4-en-1-yloxy)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(pent-4-en-1-yloxy)methyl]piperidine hydrochloride
• Synonyms: 3-[(4-Pentenyloxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560993
• PubChem SID: 162051873
• PubChem CID: 53409456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4942874
• LogD (pH = 7.4): -0.979347
• Log P: 1.7349448
• Molar Refractivity: 56.4068 cm^3
• Polarizability: 22.25255 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false