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N,N-Dimethylpropargylamine
CAS: 7223-38-3 | C5H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7223-38-3
Molecular Formula:
C5H9N
Molecular Weight:
83.13399999999999 g/mol
Names and Synonyms:
N,N-Dimethylpropargylamine
Synonym
2-Propyn-1-amine, N,N-dimethyl-
Synonym
2-Propynylamine, N,N-dimethyl-
Synonym
N,N-Dimethyl-2-propyn-1-amine
Synonym
3-(Dimethylamino)-1-propyne
Synonym
N,N-Dimethylpropargylamine
Synonym
N,N-Dimethyl-2-propynylamine
Synonym
3-(Dimethylamino)propyne
Synonym
3-(N,N-Dimethylamino)propyne
Synonym
Propargyldimethylamine
Synonym
3-(N,N-Dimethylamino)-1-propyne
Synonym
1-Dimethylaminoprop-2-yne
Synonym
N,N-Dimethyl-2-propynamine
Synonym
N,N-Dimethyl-N-(2-propynyl)amine
Synonym
Dimethyl-prop-2-ynylamine
Synonym
N-Propargyldimethylamine
Synonym
Identifiers:
SMILES:
C#CCN(C)C
InChI:
InChI=1S/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.13399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.18120000000000003 | RDKit |
| molecular_mass | 83.13 g/mol | Legacy Database |
| density | 0.78 g/cm³ | Legacy Database |
| cas-boiling-point | 82 °C None | Legacy Database |
| cas-canonical-smile | C#CCN(C)C None | Legacy Database |
| cas-density | 0.7792 g/cm3 @ Temp: 420 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ILBIXZPOMJFOJP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 215 °C None | Legacy Database |
| cas-name | N,N-Dimethylpropargylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.38699999999999 | RDKit |