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

• ChemBase ID: 47111
• Molecular Formular: C11H22ClNO
• Molecular Mass: 219.75148
• Monoisotopic Mass: 219.13899201
• SMILES: N1CCC(COCCCC=C)CC1.Cl
• Canonical SMILES: C=CCCCOCC1CCNCC1.Cl
• InChI: InChI=1S/C11H21NO.ClH/c1-2-3-4-9-13-10-11-5-7-12-8-6-11;/h2,11-12H,1,3-10H2;1H
• InChIKey: WYVLNQIJEOMOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560994
• PubChem SID: 162051874
• PubChem CID: 53409961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5380334
• LogD (pH = 7.4): -1.0772789
• Log P: 1.6933881
• Molar Refractivity: 56.5056 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