4-[(prop-2-en-1-yloxy)methyl]piperidine

• ChemBase ID: 115764
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1CCC(COCC=C)CC1
• Canonical SMILES: C=CCOCC1CCNCC1
• InChI: InChI=1S/C9H17NO/c1-2-7-11-8-9-3-5-10-6-4-9/h2,9-10H,1,3-8H2
• InChIKey: JWJYUFXQGCFSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(prop-2-en-1-yloxy)methyl]piperidine
• IUPAC Traditional name: 4-[(prop-2-en-1-yloxy)methyl]piperidine
• Synonyms: 4-[(allyloxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD11506387
• PubChem SID: 162100683
• PubChem CID: 26190984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2712634
• LogD (pH = 7.4): -1.8105086
• Log P: 0.96015817
• Molar Refractivity: 47.1496 cm^3
• Polarizability: 18.561886 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.298

Product Information

• Purity: 95+%
• Salt Data: HCl