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Molecule
Glycine, N,N-Diethyl-, 4-(Acetylamino)Phenyl Ester, Hydrochloride (1:1)
CAS: 66532-86-3 · C14H21ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66532-86-3
- Molecular Formula
- C14H21ClN2O3
- Molecular Mass
- 300.79 g/mol
Identifiers
CAS Registry Number
66532-86-3
SMILES
CCN(CC)CC(=O)Oc1ccc(N=C(C)O)cc1.Cl
InChI Key
WGTYJNGARJPYKG-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N2O3.ClH/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);1H
Names and Synonyms
- Glycine, N,N-Diethyl-, 4-(Acetylamino)Phenyl Ester, Hydrochloride (1:1) Synonym
- Glycine, N,N-diethyl-, 4-(acetylamino)phenyl ester, hydrochloride (1:1) Synonym
- Glycine, N,N-diethyl-, 4-(acetylamino)phenyl ester, monohydrochloride Synonym
- Propacetamol hydrochloride Synonym
- UP 34101 Synonym
- Pro-Dafalgan Synonym
- Pro-efferalgan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.79 g/mol | CAS Common Chemistry |
| 300.786 g/mol | RDKit | |
| 300.783 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC1=CC=C(C=C1)NC(=O)C)CN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O3.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WGTYJNGARJPYKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228 °C | CAS Common Chemistry |
| Name | Glycine, N,N-diethyl-, 4-(acetylamino)phenyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 2.963500000000001 | RDKit |
| 2.9635 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 82.51080000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 300.124070212 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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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 = 300.79 g/mol. Edit any field — others recompute live.
