3,8-Diazabicyclo(3.2.1)octane, 3-(2-bromo-3-phenylallyl)-8-propionyl-
Basic information
- CAS
1794-42-9- Standard SMILES
CCC(=O)N1C2CCC1CN(C/C=C/c1ccccc1Br)C2- InChIKey
RELQRVGREBWHLC-UHFFFAOYSA-N- Molecular formula
- C18H23BrN2O
- Average molar mass
- 363.3 g/mol
- Monoisotopic mass
- 362.09938
Names & identifiers
- Preferred name
- 3,8-Diazabicyclo(3.2.1)octane, 3-(2-bromo-3-phenylallyl)-8-propionyl-
- IUPAC
- 1-[3-[(E)-3-(2-bromophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
- English name
- 3-(2-Bromo-3-phenylallyl)-8-propionyl-3,8-diazabicyclo[3.2.1]octane
- Molecular formula
- C18H23BrN2O
- Molecular weight
- 363.29
Names & synonyms
1794-42-93,8-DIAZABICYCLO(3.2.1)OCTANE, 3-(2-BROMO-3-PHENYLALLYL)-8-PROPIONYL-RefChem:10661753-(2-Bromo-3-phenylallyl)-8-propionyl-3,8-diazabicyclo[3.2.1]octane3-(2-Bromo-3-phenylallyl)-8-propionyl-3,8-diazabicyclo(3.2.1)octaneBRN 05481101-[3-[(E)-3-(2-bromophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one3,8-Diazabicyclo(3.2.1)octane, 3-((2'-bromo-1-phenyl)prop-1-en-3-yl)-8-propionyl-
Database identifiers
- CAS
1794-42-9- PubChem CID
- 6433296
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 411
Physicochemical properties
- Boiling point
- 180 °C · 180 °C
- Density
- 1.334 · 1.334±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.856 · 7.856±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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