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Molecule
Propamocarb Hydrochloride
CAS: 25606-41-1 · C9H21ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25606-41-1
- Molecular Formula
- C9H21ClN2O2
- Molecular Mass
- 224.73 g/mol
Identifiers
CAS Registry Number
25606-41-1
SMILES
CCCOC(O)=NCCCN(C)C.Cl
InChI Key
MKIMSXGUTQTKJU-UHFFFAOYSA-N
InChI
InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H
Names and Synonyms
- Propamocarb Hydrochloride Synonym
- Carbamic acid, N-[3-(dimethylamino)propyl]-, propyl ester, hydrochloride (1:1) Synonym
- Carbamic acid, [3-(dimethylamino)propyl]-, propyl ester, monohydrochloride Synonym
- SN 66752 Synonym
- Propamocarb hydrochloride Synonym
- Previcur N Synonym
- Propyl 3-(dimethylamino)propylcarbamate monohydrochloride Synonym
- Previcur Flex Synonym
- Gentracur Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.73 g/mol | CAS Common Chemistry |
| 224.73199999999997 g/mol | RDKit | |
| 224.732 g/mol | RDKit | |
| 224.729 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCCC)NCCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MKIMSXGUTQTKJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | Propamocarb hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 45.06 Ų | RDKit |
| 44.83 Ų | chempirical lib | |
| LogP | 1.7005000000000001 | RDKit |
| 1.7005 | RDKit | |
| Molar Refractivity | 61.59280000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 224.129155592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 224.73 g/mol. Edit any field — others recompute live.
