Back to Search
Molecule
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
Identifiers
CAS Registry Number
148-87-8
SMILES
CCN(CCC#N)c1ccccc1
InChI Key
WYRNRZQRKCXPLA-UHFFFAOYSA-N
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
Names and Synonyms
- 3-(Ethylphenylamino)Propanenitrile Synonym
- Propanenitrile, 3-(ethylphenylamino)- Synonym
- Propionitrile, 3-(N-ethylanilino)- Synonym
- 3-(Ethylphenylamino)propanenitrile Synonym
- 3-(N-Ethylanilino)propionitrile Synonym
- N-Ethyl-N-(β-cyanoethyl)aniline Synonym
- N-β-Cyanoethyl-N-ethylaniline Synonym
- N-Ethyl-N-(2-cyanoethyl)aniline Synonym
- N-β-Cyanoethyl-N-ethylaminobenzene Synonym
- N-(2-Cyanoethyl)-N-ethylaniline Synonym
- 3-(Ethylphenylamino)propionitrile Synonym
- NSC 81243 Synonym
- 3-[Ethyl(phenyl)amino]propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.25 g/mol | CAS Common Chemistry |
| 174.247 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0260 g/cm3 @ 20 °C | 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 |
| 2.4266 | RDKit | |
| Molar Refractivity | 54.55900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 174.115698448 g/mol | RDKit |
| Boiling Point | 175-177 °C @ 17 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 = 174.25 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2.
