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Molecule
N-[3-[3-(Dimethylamino)-1-Oxo-2-Propenyl]Phenyl]-N-Ethylacetamide
CAS: 96605-66-2 · C15H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96605-66-2
- Molecular Formula
- C15H20N2O2
- Molecular Mass
- 260.34 g/mol
Identifiers
CAS Registry Number
96605-66-2
SMILES
CCN(C(C)=O)c1cccc(C(=O)C=CN(C)C)c1
InChI Key
UXWJJVRASIHSQS-UHFFFAOYSA-N
InChI
InChI=1S/C15H20N2O2/c1-5-17(12(2)18)14-8-6-7-13(11-14)15(19)9-10-16(3)4/h6-11H,5H2,1-4H3
Names and Synonyms
- N-[3-[3-(Dimethylamino)-1-Oxo-2-Propenyl]Phenyl]-N-Ethylacetamide Systematic Name
- Acetamide, N-[3-[3-(dimethylamino)-1-oxo-2-propen-1-yl]phenyl]-N-ethyl- Synonym
- Acetamide, N-[3-[3-(dimethylamino)-1-oxo-2-propenyl]phenyl]-N-ethyl- Synonym
- N-[3-[3-(Dimethylamino)-1-oxo-2-propen-1-yl]phenyl]-N-ethylacetamide Synonym
- 3-Dimethylamino-1-(3-N-ethyl-N-acetylaminophenyl)-2-propen-1-one Synonym
- N-[3-[3-(Dimethylamino)-1-oxo-2-propenyl]phenyl]-N-ethylacetamide Synonym
- N-[3-(3-Dimethylaminoacryloyl)phenyl]-N-ethylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.34 g/mol | CAS Common Chemistry |
| 260.337 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CN(C)C)C1=CC=CC(=C1)N(C(=O)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H20N2O2/c1-5-17(12(2)18)14-8-6-7-13(11-14)15(19)9-10-16(3)4/h6-11H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UXWJJVRASIHSQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-[3-(Dimethylamino)-1-oxo-2-propenyl]phenyl]-N-ethylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| 40.16 Ų | chempirical lib | |
| LogP | 2.3174 | RDKit |
| 2.53 | chempirical lib | |
| Molar Refractivity | 77.30050000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 260.15247788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 260.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20N2O2.
