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3-[[2-(Acetyloxy)Ethyl]Phenylamino]Propanenitrile
CAS: 22031-33-0 | C13H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22031-33-0
Molecular Formula:
C13H16N2O2
Molecular Mass:
232.28 g/mol
Names and Synonyms:
3-[[2-(Acetyloxy)Ethyl]Phenylamino]Propanenitrile
Propanenitrile, 3-[[2-(acetyloxy)ethyl]phenylamino]-
Propionitrile, 3-[N-(2-hydroxyethyl)anilino]-, acetate (ester)
Propionitrile, 3-(N-2-hydroxyethylanilino)-, acetate
3-[[2-(Acetyloxy)ethyl]phenylamino]propanenitrile
N-Cyanoethyl-N-acetoxyethylaniline
N-(β-Acetoxyethyl)-N-(β-cyanoethyl)aniline
N-(2-Acetoxyethyl)-N-(2-cyanoethyl)aniline
2-((2-Cyanoethyl)(phenyl)amino)ethylacetate
Identifiers:
SMILES:
CC(=O)OCCN(CCC#N)c1ccccc1
InChI:
InChI=1S/C13H16N2O2/c1-12(16)17-11-10-15(9-5-8-14)13-6-3-2-4-7-13/h2-4,6-7H,5,9-11H2,1H3
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 | 232.28 g/mol | CAS Common Chemistry |
| 232.28300000000004 g/mol | RDKit | |
| 232.121177752 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C=1C=CC=CC1)CCOC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O2/c1-12(16)17-11-10-15(9-5-8-14)13-6-3-2-4-7-13/h2-4,6-7H,5,9-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RRGWFPOSTSQIQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[[2-(Acetyloxy)ethyl]phenylamino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.33 Ų | RDKit |
| LogP | 1.96978 | RDKit |
| Molar Refractivity | 65.51800000000004 | RDKit |
