Basic information
- CAS
67361-21-1- Standard SMILES
c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1- InChIKey
ZKSRSKFDFAONDA-UHFFFAOYSA-N- Molecular formula
- C18H20N2O2
- Average molar mass
- 296.4 g/mol
- Monoisotopic mass
- 296.15247789
Names & identifiers
- Preferred name
- 1-((2H-1,3-Benzodioxol-5-yl)methyl)-4-phenylpiperazine
- IUPAC
- 1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine
- English name
- 1-(3,5-Methylenedioxybenzyl)-4-phenylpiperazine
- Molecular formula
- C18H20N2O2
- Molecular weight
- 296.36
Names & synonyms
67361-21-1DTXSID709866401-((2H-1,3-Benzodioxol-5-yl)methyl)-4-phenylpiperazine1-[(2H-1,3-Benzodioxol-5-yl)methyl]-4-phenylpiperazineRefChem:1053632DTXCID3014138211-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine1-(3,5-Methylenedioxybenzyl)-4-phenylpiperazineBRN 0623908Oprea1_592345Piperazine, 1-(3,5-methylenedioxybenzyl)-4-phenyl-CHEMBL2221199
Show more names
Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-
SCHEMBL12237371SR-01000202430SR-01000202430-1
Database identifiers
- CAS
67361-21-1- PubChem CID
- 765879
- DTXSID
DTXSID70986640- ChEMBL
CHEMBL2221199
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 24.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 351
Physicochemical properties
- Melting point
- 94 °C · 94 °C
- Boiling point
- 432.12 · 432.120±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.223 · 1.223±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.306 · 6.306±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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