Back to Search
Molecule
3-[(1,1-Dimethylethyl)Amino]Propanenitrile
CAS: 21539-53-7 · C7H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21539-53-7
- Molecular Formula
- C7H14N2
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
21539-53-7
SMILES
CC(C)(C)NCCC#N
InChI Key
DGXPYBHONIFYLU-UHFFFAOYSA-N
InChI
InChI=1S/C7H14N2/c1-7(2,3)9-6-4-5-8/h9H,4,6H2,1-3H3
Names and Synonyms
- 3-[(1,1-Dimethylethyl)Amino]Propanenitrile Synonym
- Propanenitrile, 3-[(1,1-dimethylethyl)amino]- Synonym
- Propionitrile, 3-(tert-butylamino)- Synonym
- 3-[(1,1-Dimethylethyl)amino]propanenitrile Synonym
- 3-(tert-Butylamino)propionitrile Synonym
- 3-[(tert-Butyl)amino]propanenitrile Synonym
- N-tert-Butylcyanoethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N#CCCNC(C)(C)C | CAS Common Chemistry |
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.203 g/mol | RDKit | |
| InChI | InChI=1S/C7H14N2/c1-7(2,3)9-6-4-5-8/h9H,4,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGXPYBHONIFYLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(1,1-Dimethylethyl)amino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.28818 | RDKit |
| 1.2882 | RDKit | |
| Molar Refractivity | 37.9857 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 126.11569844799999 g/mol | RDKit |
| Boiling Point | 50-52 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 126.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14N2.
