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Molecule
3-(Methylamino)Propanenitrile
CAS: 693-05-0 · C4H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 693-05-0
- Molecular Formula
- C4H8N2
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
693-05-0
SMILES
CNCCC#N
InChI Key
UNIJBMUBHBAUET-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3
Names and Synonyms
- 3-(Methylamino)Propanenitrile Systematic Name
- Propanenitrile, 3-(methylamino)- Synonym
- Propionitrile, 3-(methylamino)- Synonym
- 3-(Methylamino)propanenitrile Synonym
- β-(Methylamino)propionitrile Synonym
- N-(β-Cyanoethyl)methylamine Synonym
- 3-(Methylamino)propionitrile Synonym
- (2-Cyanoethyl)methylamine Synonym
- N-Methyl-β-aminopropionitrile Synonym
- N-Methyl-2-cyanoethylamine Synonym
- N-Methyl-β-alaninenitrile Synonym
- N-Methyl-N-(2-cyanoethyl)amine Synonym
- 3-(N-Methylamino)propionitrile Synonym
- N-(2-Cyanoethyl)methylamine Synonym
- Methyl(2-cyanoethyl)amine Synonym
- NSC 8399 Synonym
- N-(2-Cyanoethyl)-N-methylamine Synonym
- 3-Methylaminopropiononitrile 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 | |
| Canonical SMILES | N#CCCNC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNIJBMUBHBAUET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 3-(Methylamino)propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 0.11947999999999998 | RDKit |
| 0.1195 | RDKit | |
| Molar Refractivity | 24.156699999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 84.06874825599999 g/mol | RDKit |
| Boiling Point | 101-104 °C @ 49 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
