Back to Search
Molecule
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
Identifiers
CAS Registry Number
10517-44-9
SMILES
Cl.Cl.NCCCN
InChI Key
HYOCSVGEQMCOGE-UHFFFAOYSA-N
InChI
InChI=1S/C3H10N2.2ClH/c4-2-1-3-5;;/h1-5H2;2*1H
Names and Synonyms
- 1,3-Diaminopropane Dihydrochloride Systematic Name
- 1,3-Propanediamine, dihydrochloride Synonym
- Trimethylenediamine dihydrochloride Synonym
- 1,3-Diaminopropane dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.05 g/mol | CAS Common Chemistry |
| 147.049 g/mol | RDKit | |
| 147.043 g/mol | chempirical lib | |
| 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 |
| 0.1375 | RDKit | |
| Molar Refractivity | 37.2218 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 146.03775374399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 147.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H12Cl2N2.
