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3-[Ethyl(4-Formyl-3-Methylphenyl)Amino]Propanenitrile
CAS: 119-97-1 | C13H16N2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
119-97-1
Molecular Formula:
C13H16N2O
Molecular Mass:
216.28 g/mol
Names and Synonyms:
3-[Ethyl(4-Formyl-3-Methylphenyl)Amino]Propanenitrile
Propanenitrile, 3-[ethyl(4-formyl-3-methylphenyl)amino]-
Propionitrile, 3-(N-ethyl-4-formyl-m-toluidino)-
o-Tolualdehyde, 4-[(2-cyanoethyl)ethylamino]-
3-[Ethyl(4-formyl-3-methylphenyl)amino]propanenitrile
2-Methyl-N-ethyl-N-(2-cyanoethyl)-4-aminobenzaldehyde
Identifiers:
SMILES:
CCN(CCC#N)c1ccc(C=O)c(C)c1
InChI:
InChI=1S/C13H16N2O/c1-3-15(8-4-7-14)13-6-5-12(10-16)11(2)9-13/h5-6,9-10H,3-4,8H2,1-2H3
Key Properties
Melting Point
60-61 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.284 g/mol | RDKit | |
| 216.126263132 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C1=CC=C(C=O)C(=C1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O/c1-3-15(8-4-7-14)13-6-5-12(10-16)11(2)9-13/h5-6,9-10H,3-4,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTXVKMVZEXXUIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-[Ethyl(4-formyl-3-methylphenyl)amino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.1 Ų | RDKit |
| LogP | 2.5475000000000003 | RDKit |
| Molar Refractivity | 64.68350000000004 | RDKit |
