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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
Names and Synonyms:
3-[Ethyl(3-Methylphenyl)Amino]Propanenitrile
Propanenitrile, 3-[ethyl(3-methylphenyl)amino]-
Propionitrile, 3-(N-ethyl-m-toluidino)-
3-[Ethyl(3-methylphenyl)amino]propanenitrile
N-Ethyl-N-β-cyanoethyl-m-toluidine
N-β-Cyanoethyl-N-ethyl-m-toluidine
N-(2-Cyanoethyl)-N-ethyl-m-toluidine
N-Ethyl-N-cyanoethyl-m-toluidine
N-Cyanoethyl-N-ethyl-m-toluidine
3-(N-Ethyl-m-toluidino)propionitrile
m-Methyl-N-(2-cyanoethyl)-N-ethylaniline
N-(2-Cyanoethyl)-N-ethyl-m-toluidine
NSC 93794
Identifiers:
SMILES:
CCN(CCC#N)c1cccc(C)c1
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
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 | 188.27 g/mol | CAS Common Chemistry |
| 188.274 g/mol | RDKit | |
| 188.131348512 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 |
| Molar Refractivity | 59.29600000000004 | RDKit |
