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3-(Ethylphenylamino)Propanenitrile
CAS: 148-87-8 | C11H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
148-87-8
Molecular Formula:
C11H14N2
Molecular Mass:
174.25 g/mol
Names and Synonyms:
3-(Ethylphenylamino)Propanenitrile
Propanenitrile, 3-(ethylphenylamino)-
Propionitrile, 3-(N-ethylanilino)-
3-(Ethylphenylamino)propanenitrile
3-(N-Ethylanilino)propionitrile
N-Ethyl-N-(β-cyanoethyl)aniline
N-β-Cyanoethyl-N-ethylaniline
N-Ethyl-N-(2-cyanoethyl)aniline
N-β-Cyanoethyl-N-ethylaminobenzene
N-(2-Cyanoethyl)-N-ethylaniline
3-(Ethylphenylamino)propionitrile
NSC 81243
3-[Ethyl(phenyl)amino]propanenitrile
Identifiers:
SMILES:
CCN(CCC#N)c1ccccc1
InChI:
InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3
Key Properties
Boiling Point
175-177 °C @ Press: 17 Torr
CAS Common Chemistry
Density
1.03 g/cm³
CAS Common Chemistry
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 | 174.25 g/mol | CAS Common Chemistry |
| 174.247 g/mol | RDKit | |
| 174.115698448 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0260 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 175-177 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCN(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYRNRZQRKCXPLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Ethylphenylamino)propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.4265800000000004 | RDKit |
| Molar Refractivity | 54.55900000000004 | RDKit |
