1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazine

• ChemBase ID: 26829
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: c1(CN2CCNCC2)c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCNCC1
• InChI: InChI=1S/C14H20N2O/c1-2-11-17-14-6-4-3-5-13(14)12-16-9-7-15-8-10-16/h2-6,15H,1,7-12H2
• InChIKey: KWUWZLRTQAMEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazine
• Synonyms: 1-[2-(Allyloxy)benzyl]piperazine

Database IDs

• MDL Number: MFCD09434010
• PubChem SID: 160990136
• PubChem CID: 16640680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1958544
• LogD (pH = 7.4): 0.12780105
• Log P: 1.9522928
• Molar Refractivity: 70.982 cm^3
• Polarizability: 27.844381 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false