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Molecule
Propanimidamide, Monohydrochloride
CAS: 3599-89-1 · C3H9ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3599-89-1
- Molecular Formula
- C3H9ClN2
- Molecular Mass
- 108.57 g/mol
Identifiers
CAS Registry Number
3599-89-1
SMILES
CCC(=N)N.Cl
InChI Key
DFWRZHZPJJAJMX-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2.ClH/c1-2-3(4)5;/h2H2,1H3,(H3,4,5);1H
Names and Synonyms
- Propanimidamide, Monohydrochloride Systematic Name
- Propanimidamide, monohydrochloride Synonym
- Propionamidine, hydrochloride Synonym
- Propioamidine hydrochloride Synonym
- Propanamidine hydrochloride Synonym
- Propanimidamide hydrochloride Synonym
- Propionimidamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.57 g/mol | CAS Common Chemistry |
| 108.572 g/mol | RDKit | |
| 108.569 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=C(N)CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2.ClH/c1-2-3(4)5;/h2H2,1H3,(H3,4,5);1H | CAS Common Chemistry |
| InChI Key | InChIKey=DFWRZHZPJJAJMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298.5 °C | CAS Common Chemistry |
| Name | Propanimidamide, monohydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| 49.87 Ų | RDKit | |
| LogP | 0.75417 | RDKit |
| 0.7542 | RDKit | |
| Molar Refractivity | 29.453099999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 108.04542596799999 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 |
|---|
200 ppm
180
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140
120
100
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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 = 108.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H9ClN2.
