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Molecule
Dimethylaminopropionitrile
CAS: 1738-25-6 · C5H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1738-25-6
- Molecular Formula
- C5H10N2
- Molecular Mass
- 98.15 g/mol
Identifiers
CAS Registry Number
1738-25-6
SMILES
CN(C)CCC#N
InChI Key
MTPJEFOSTIKRSS-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3
Names and Synonyms
- Dimethylaminopropionitrile Synonym
- Propanenitrile, 3-(dimethylamino)- Synonym
- Propionitrile, 3-(dimethylamino)- Synonym
- 3-(Dimethylamino)propanenitrile Synonym
- β-(Dimethylamino)propionitrile Synonym
- β-N-Dimethylaminopropionitrile Synonym
- N,N-Dimethylamino-3-propionitrile Synonym
- 3-(N,N-Dimethylamino)propionitrile Synonym
- Dimethylaminopropionitrile Synonym
- DMAPN Synonym
- 3-(Dimethylamino)propionitrile Synonym
- N,N-Dimethyl-2-cyanoethylamine Synonym
- NSC 232 Synonym
- 3-Dimethylaminopropiononitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.149 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8705 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 173 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTPJEFOSTIKRSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44.2 °C | CAS Common Chemistry |
| Name | Dimethylaminopropionitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 0.46168 | RDKit |
| 0.4617 | RDKit | |
| Molar Refractivity | 28.78399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 98.08439831999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
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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.
External Resources
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MW = 98.15 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
