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Propargylamine
CAS: 2450-71-7 | C3H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2450-71-7
Molecular Formula:
C3H5N
Molecular Weight:
55.07999999999999 g/mol
Names and Synonyms:
Propargylamine
Synonym
2-Propyn-1-amine
Synonym
2-Propynylamine
Synonym
Propargylamine
Synonym
3-Aminopropyne
Synonym
3-Aminoprop-1-yne
Synonym
NSC 80642
Synonym
N-(2-Propyn-1-yl)amine
Synonym
Identifiers:
SMILES:
C#CCN
InChI:
InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2
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
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.887400000000003 | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 55.08 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Propargylamine None | Legacy Database |
| cas-boiling-point | 83 °C None | Legacy Database |
| cas-canonical-smile | C#CCN None | Legacy Database |
| cas-density | 0.867 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JKANAVGODYYCQF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Propargylamine None | Legacy Database |
| wikipedia-name | Propargylamine None | Legacy Database |
| LogP | -0.4216999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 55.07999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 55.042199159999996 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 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 |