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Dimethylaminopropionitrile
CAS: 1738-25-6 | C5H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1738-25-6
Molecular Formula:
C5H10N2
Molecular Weight:
98.149 g/mol
Names and Synonyms:
Dimethylaminopropionitrile
Propanenitrile, 3-(dimethylamino)-
Propionitrile, 3-(dimethylamino)-
3-(Dimethylamino)propanenitrile
β-(Dimethylamino)propionitrile
β-N-Dimethylaminopropionitrile
N,N-Dimethylamino-3-propionitrile
3-(N,N-Dimethylamino)propionitrile
Dimethylaminopropionitrile
DMAPN
3-(Dimethylamino)propionitrile
N,N-Dimethyl-2-cyanoethylamine
NSC 232
3-Dimethylaminopropiononitrile
Identifiers:
SMILES:
CN(C)CCC#N
InChI:
InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3
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 | 98.15 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| cas-boiling-point | 173 °C None | Legacy Database |
| cas-canonical-smile | N#CCCN(C)C None | Legacy Database |
| cas-density | 0.8705 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MTPJEFOSTIKRSS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -44.2 °C None | Legacy Database |
| cas-name | Dimethylaminopropionitrile None | Legacy Database |
| LogP | 0.46168 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.08439831999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.78399999999999 | RDKit |
