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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 Weight:
112.176 g/mol
Names and Synonyms:
2-Amino-2,3-Dimethylbutanenitrile
(±)-2-Amino-2-cyano-3-methylbutane
(±)-2-Amino-2,3-dimethylbutyronitrile
AC 94149
2-Amino-2,3-dimethylbutyronitrile
2-Amino-2,3-dimethylbutanenitrile
Butyronitrile, 2-amino-2,3-dimethyl-
Butanenitrile, 2-amino-2,3-dimethyl-
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
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.176 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.10004838399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.81 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.88338 | RDKit |
| molecular_mass | 112.18 g/mol | Legacy Database |
| cas-canonical-smile | N#CC(N)(C)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CAOHBROWLMCZRP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Amino-2,3-dimethylbutanenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.043399999999984 | RDKit |
