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Molecule
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
Identifiers
CAS Registry Number
22031-33-0
SMILES
CC(=O)OCCN(CCC#N)c1ccccc1
InChI Key
RRGWFPOSTSQIQE-UHFFFAOYSA-N
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
Names and Synonyms
- 3-[[2-(Acetyloxy)Ethyl]Phenylamino]Propanenitrile Systematic Name
- Propanenitrile, 3-[[2-(acetyloxy)ethyl]phenylamino]- Synonym
- Propionitrile, 3-[N-(2-hydroxyethyl)anilino]-, acetate (ester) Synonym
- Propionitrile, 3-(N-2-hydroxyethylanilino)-, acetate Synonym
- 3-[[2-(Acetyloxy)ethyl]phenylamino]propanenitrile Synonym
- N-Cyanoethyl-N-acetoxyethylaniline Synonym
- N-(β-Acetoxyethyl)-N-(β-cyanoethyl)aniline Synonym
- N-(2-Acetoxyethyl)-N-(2-cyanoethyl)aniline Synonym
- 2-((2-Cyanoethyl)(phenyl)amino)ethylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.28 g/mol | CAS Common Chemistry |
| 232.28300000000004 g/mol | RDKit | |
| 232.283 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 |
| 1.9698 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 65.51800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 232.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 232.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16N2O2.
