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Molecule
2-Amino-2,3-Dimethylbutanenitrile
CAS: 13893-53-3 · C6H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13893-53-3
- Molecular Formula
- C6H12N2
- Molecular Mass
- 112.18 g/mol
Identifiers
CAS Registry Number
13893-53-3
SMILES
CC(C)C(C)(N)C#N
InChI Key
CAOHBROWLMCZRP-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3
Names and Synonyms
- 2-Amino-2,3-Dimethylbutanenitrile Systematic Name
- Butanenitrile, 2-amino-2,3-dimethyl- Synonym
- Butyronitrile, 2-amino-2,3-dimethyl- Synonym
- 2-Amino-2,3-dimethylbutanenitrile Synonym
- 2-Amino-2,3-dimethylbutyronitrile Synonym
- AC 94149 Synonym
- (±)-2-Amino-2,3-dimethylbutyronitrile Synonym
- (±)-2-Amino-2-cyano-3-methylbutane 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 | |
| Canonical SMILES | N#CC(N)(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CAOHBROWLMCZRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-2,3-dimethylbutanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 0.88338 | RDKit |
| 0.8834 | RDKit | |
| Molar Refractivity | 33.043399999999984 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
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20
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 = 112.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2.
