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Molecule
Bucinnazine
CAS: 17719-89-0 · C17H24N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17719-89-0
- Molecular Formula
- C17H24N2O
- Molecular Mass
- 272.39 g/mol
Identifiers
CAS Registry Number
17719-89-0
SMILES
CCCC(=O)N1CCN(CC=Cc2ccccc2)CC1
InChI Key
ZQBMUHABRSEAIK-UHFFFAOYSA-N
InChI
InChI=1S/C17H24N2O/c1-2-7-17(20)19-14-12-18(13-15-19)11-6-10-16-8-4-3-5-9-16/h3-6,8-10H,2,7,11-15H2,1H3
Names and Synonyms
- Bucinnazine Synonym
- 1-Butanone, 1-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]- Synonym
- Piperazine, 1-butyryl-4-cinnamyl- Synonym
- Piperazine, 1-(1-oxobutyl)-4-(3-phenyl-2-propenyl)- Synonym
- 1-[4-(3-Phenyl-2-propen-1-yl)-1-piperazinyl]-1-butanone Synonym
- 1-Butyryl-4-cinnamylpiperazine Synonym
- Bucinnazine Synonym
- Bucinperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.39 g/mol | CAS Common Chemistry |
| 272.3920000000001 g/mol | RDKit | |
| 272.392 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCN(CC=CC=2C=CC=CC2)CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H24N2O/c1-2-7-17(20)19-14-12-18(13-15-19)11-6-10-16-8-4-3-5-9-16/h3-6,8-10H,2,7,11-15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQBMUHABRSEAIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bucinnazine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.550000000000004 Ų | RDKit |
| 23.55 Ų | RDKit | |
| 23.09 Ų | chempirical lib | |
| LogP | 2.644100000000001 | RDKit |
| 2.6441 | RDKit | |
| Molar Refractivity | 83.40400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 272.188863388 g/mol | RDKit |
| Boiling Point | 184-185 °C @ 0.19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 272.39 g/mol. Edit any field — others recompute live.
