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Molecule
2-(Diethylamino)Acetonitrile
CAS: 3010-02-4 · C6H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3010-02-4
- Molecular Formula
- C6H12N2
- Molecular Mass
- 112.18 g/mol
Identifiers
CAS Registry Number
3010-02-4
SMILES
CCN(CC)CC#N
InChI Key
LVPZSMIBSMMLPI-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3
Names and Synonyms
- 2-(Diethylamino)Acetonitrile Synonym
- Acetonitrile, 2-(diethylamino)- Synonym
- Acetonitrile, (diethylamino)- Synonym
- Glycinonitrile, N,N-diethyl- Synonym
- 2-(Diethylamino)acetonitrile Synonym
- N,N-Diethylaminoacetonitrile Synonym
- Diethylaminoacetonitrile Synonym
- NSC 15878 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.18 g/mol | CAS Common Chemistry |
| 112.176 g/mol | RDKit | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVPZSMIBSMMLPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Diethylamino)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 0.85178 | RDKit |
| 0.8518 | RDKit | |
| Molar Refractivity | 33.40099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 112.10004838399999 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
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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.
External Resources
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MW = 112.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2.
