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Molecule
2-Propyn-1-Amine, Hydrochloride
CAS: 15430-52-1 · C3H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15430-52-1
- Molecular Formula
- C3H6ClN
- Molecular Mass
- 91.54 g/mol
Identifiers
CAS Registry Number
15430-52-1
SMILES
C#CCN.Cl
InChI Key
IKXNIQJDNKPPCH-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N.ClH/c1-2-3-4;/h1H,3-4H2;1H
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 91.54 g/mol | CAS Common Chemistry |
| 91.54099999999998 g/mol | RDKit | |
| 91.541 g/mol | RDKit | |
| 91.538 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C#CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N.ClH/c1-2-3-4;/h1H,3-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IKXNIQJDNKPPCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | 2-Propyn-1-amine, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.00010000000000015552 | RDKit |
| 0.0001 | RDKit | |
| Molar Refractivity | 25.135399999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 91.01887687199999 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
120
100
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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.
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MW = 91.54 g/mol. Edit any field — others recompute live.
