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Propanimidamide, Monohydrochloride
CAS: 3599-89-1 | C3H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3599-89-1
Molecular Formula:
C3H9ClN2
Molecular Mass:
108.57 g/mol
Names and Synonyms:
Propanimidamide, Monohydrochloride
Propanimidamide, monohydrochloride
Propionamidine, hydrochloride
Propioamidine hydrochloride
Propanamidine hydrochloride
Propanimidamide hydrochloride
Propionimidamide hydrochloride
Identifiers:
SMILES:
CCC(=N)N.Cl
InChI:
InChI=1S/C3H8N2.ClH/c1-2-3(4)5;/h2H2,1H3,(H3,4,5);1H
Key Properties
Melting Point
298.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.57 g/mol | CAS Common Chemistry |
| 108.572 g/mol | RDKit | |
| 108.04542596799999 g/mol | RDKit | |
| 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 |
| LogP | 0.75417 | RDKit |
| Molar Refractivity | 29.453099999999996 | RDKit |
