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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 Weight:
147.049 g/mol
Names and Synonyms:
1,3-Diaminopropane Dihydrochloride
1,3-Diaminopropane dihydrochloride
Trimethylenediamine dihydrochloride
1,3-Propanediamine, dihydrochloride
Identifiers:
SMILES:
Cl.Cl.NCCCN
InChI:
InChI=1S/C3H10N2.2ClH/c4-2-1-3-5;;/h1-5H2;2*1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.05 g/mol | Legacy Database |
| cas-canonical-smile | Cl.NCCCN None | Legacy Database |
| cas-inchi | InChI=1S/C3H10N2.2ClH/c4-2-1-3-5;;/h1-5H2;2*1H None | Legacy Database |
| cas-inchi-key | InChIKey=HYOCSVGEQMCOGE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 242 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | 1,3-Diaminopropane dihydrochloride None | Legacy Database |
| LogP | 0.13750000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.049 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.03775374399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.2218 | RDKit |
