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2-Propyn-1-Amine, Hydrochloride
CAS: 15430-52-1 | C3H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15430-52-1
Molecular Formula:
C3H6ClN
Molecular Weight:
91.54099999999998 g/mol
Names and Synonyms:
2-Propyn-1-Amine, Hydrochloride
Synonym
2-Propyn-1-amine, hydrochloride
Synonym
2-Propynylamine, hydrochloride
Synonym
Propargylamine hydrochloride
Synonym
Propargylammonium chloride
Synonym
Propynylammonium chloride
Synonym
Identifiers:
SMILES:
C#CCN.Cl
InChI:
InChI=1S/C3H5N.ClH/c1-2-3-4;/h1H,3-4H2;1H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 91.54 g/mol | Legacy Database |
| cas-canonical-smile | Cl.C#CCN None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N.ClH/c1-2-3-4;/h1H,3-4H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=IKXNIQJDNKPPCH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 178-179 °C None | Legacy Database |
| cas-name | 2-Propyn-1-amine, hydrochloride None | Legacy Database |
| LogP | 0.00010000000000015552 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 91.54099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 91.01887687199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.135399999999997 | RDKit |