Back to Search
(Dimethylamino)Acetonitrile
CAS: 926-64-7 | C4H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
926-64-7
Molecular Formula:
C4H8N2
Molecular Weight:
84.122 g/mol
Names and Synonyms:
(Dimethylamino)Acetonitrile
Synonym
Acetonitrile, 2-(dimethylamino)-
Synonym
Acetonitrile, (dimethylamino)-
Synonym
Glycinonitrile, N,N-dimethyl-
Synonym
2-(Dimethylamino)acetonitrile
Synonym
Dimethylcyanomethylamine
Synonym
N-(Cyanomethyl)dimethylamine
Synonym
(Dimethylamino)acetonitrile
Synonym
NSC 148364
Synonym
Identifiers:
SMILES:
CN(C)CC#N
InChI:
InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
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 | 84.12 g/mol | Legacy Database |
| cas-boiling-point | 137.5 °C None | Legacy Database |
| cas-canonical-smile | N#CCN(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PLXBWEPPAAQASG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 135-138 °C None | Legacy Database |
| cas-name | (Dimethylamino)acetonitrile None | Legacy Database |
| LogP | 0.07157999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.122 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 27.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.16699999999999 | RDKit |