Back to Search
Molecule
3-[Ethyl(3-Methylphenyl)Amino]Propanenitrile
CAS: 148-69-6 · C12H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 148-69-6
- Molecular Formula
- C12H16N2
- Molecular Mass
- 188.27 g/mol
Identifiers
CAS Registry Number
148-69-6
SMILES
CCN(CCC#N)c1cccc(C)c1
InChI Key
NPCCPMHHNIOSHL-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2/c1-3-14(9-5-8-13)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,9H2,1-2H3
Names and Synonyms
- 3-[Ethyl(3-Methylphenyl)Amino]Propanenitrile Synonym
- Propanenitrile, 3-[ethyl(3-methylphenyl)amino]- Synonym
- Propionitrile, 3-(N-ethyl-m-toluidino)- Synonym
- 3-[Ethyl(3-methylphenyl)amino]propanenitrile Synonym
- N-Ethyl-N-β-cyanoethyl-m-toluidine Synonym
- N-β-Cyanoethyl-N-ethyl-m-toluidine Synonym
- N-(2-Cyanoethyl)-N-ethyl-m-toluidine Synonym
- N-Ethyl-N-cyanoethyl-m-toluidine Synonym
- N-Cyanoethyl-N-ethyl-m-toluidine Synonym
- 3-(N-Ethyl-m-toluidino)propionitrile Synonym
- m-Methyl-N-(2-cyanoethyl)-N-ethylaniline Synonym
- N-(2-Cyanoethyl)-N-ethyl-m-toluidine Synonym
- NSC 93794 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.27 g/mol | CAS Common Chemistry |
| 188.274 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C1=CC=CC(=C1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2/c1-3-14(9-5-8-13)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPCCPMHHNIOSHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[Ethyl(3-methylphenyl)amino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 2.735000000000001 | RDKit |
| 2.735 | RDKit | |
| Molar Refractivity | 59.29600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 188.131348512 g/mol | RDKit |
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 = 188.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2.
