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Molecule
Propacetamol
CAS: 66532-85-2 · C14H20N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66532-85-2
- Molecular Formula
- C14H20N2O3
- Molecular Mass
- 264.33 g/mol
Identifiers
CAS Registry Number
66532-85-2
SMILES
CCN(CC)CC(=O)Oc1ccc(N=C(C)O)cc1
InChI Key
QTGAJCQTLIRCFL-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)
Names and Synonyms
- Propacetamol Synonym
- Glycine, N,N-diethyl-, 4-(acetylamino)phenyl ester Synonym
- 4-Acetamidophenyl (diethylamino)acetate Synonym
- Propacetamol Synonym
- Proparacetamol Synonym
- Denogan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.33 g/mol | CAS Common Chemistry |
| 264.325 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)NC(=O)C)CN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=QTGAJCQTLIRCFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-57 °C | CAS Common Chemistry |
| Name | Propacetamol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.13000000000001 Ų | RDKit |
| 62.13 Ų | RDKit | |
| 61.9 Ų | chempirical lib | |
| LogP | 2.5417000000000005 | RDKit |
| 2.5417 | RDKit | |
| Molar Refractivity | 75.26280000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 264.1473925 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 264.33 g/mol. Edit any field — others recompute live.
