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1,3-Diaminopropane Dihydrochloride
CAS: 10517-44-9 | C3H12Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10517-44-9
Molecular Formula:
C3H12Cl2N2
Molecular Mass:
147.05 g/mol
Names and Synonyms:
1,3-Diaminopropane Dihydrochloride
1,3-Propanediamine, dihydrochloride
Trimethylenediamine dihydrochloride
1,3-Diaminopropane dihydrochloride
Identifiers:
SMILES:
Cl.Cl.NCCCN
InChI:
InChI=1S/C3H10N2.2ClH/c4-2-1-3-5;;/h1-5H2;2*1H
Key Properties
Melting Point
242 °C @ Solvent: Ethanol
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 | 147.05 g/mol | CAS Common Chemistry |
| 147.049 g/mol | RDKit | |
| 146.03775374399999 g/mol | RDKit | |
| Canonical SMILES | Cl.NCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H10N2.2ClH/c4-2-1-3-5;;/h1-5H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=HYOCSVGEQMCOGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,3-Diaminopropane dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.13750000000000007 | RDKit |
| Molar Refractivity | 37.2218 | RDKit |
