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2-Amino-2,3-Dimethylbutanenitrile
CAS: 13893-53-3 | C6H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13893-53-3
Molecular Formula:
C6H12N2
Molecular Mass:
112.18 g/mol
Names and Synonyms:
2-Amino-2,3-Dimethylbutanenitrile
Butanenitrile, 2-amino-2,3-dimethyl-
Butyronitrile, 2-amino-2,3-dimethyl-
2-Amino-2,3-dimethylbutanenitrile
2-Amino-2,3-dimethylbutyronitrile
AC 94149
(±)-2-Amino-2,3-dimethylbutyronitrile
(±)-2-Amino-2-cyano-3-methylbutane
Identifiers:
SMILES:
CC(C)C(C)(N)C#N
InChI:
InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.18 g/mol | CAS Common Chemistry |
| 112.176 g/mol | RDKit | |
| 112.10004838399999 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 |
| Molar Refractivity | 33.043399999999984 | RDKit |
