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Molecule
(Dimethylamino)Acetonitrile
CAS: 926-64-7 · C4H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 926-64-7
- Molecular Formula
- C4H8N2
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
926-64-7
SMILES
CN(C)CC#N
InChI Key
PLXBWEPPAAQASG-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.122 g/mol | RDKit | |
| Boiling Point | 137.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLXBWEPPAAQASG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-138 °C | CAS Common Chemistry |
| Name | (Dimethylamino)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 0.07157999999999998 | RDKit |
| 0.0716 | RDKit | |
| Molar Refractivity | 24.16699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 84.06874825599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 84.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2.
