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Molecule
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 Mass
- 55.08 g/mol
Identifiers
CAS Registry Number
2450-71-7
SMILES
C#CCN
InChI Key
JKANAVGODYYCQF-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 55.08 g/mol | CAS Common Chemistry |
| 55.07999999999999 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.867 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propargylamine | CAS Common Chemistry |
| Boiling Point | 83 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JKANAVGODYYCQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propargylamine | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | -0.4216999999999999 | RDKit |
| -0.4217 | RDKit | |
| Molar Refractivity | 17.887400000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 55.042199159999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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
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MW = 55.08 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5N.
