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Ethyl 4-[[(Ethylphenylamino)Methylene]Amino]Benzoate
CAS: 65816-20-8 | C18H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65816-20-8
Molecular Formula:
C18H20N2O2
Molecular Mass:
296.37 g/mol
Names and Synonyms:
Ethyl 4-[[(Ethylphenylamino)Methylene]Amino]Benzoate
Benzoic acid, 4-[[(ethylphenylamino)methylene]amino]-, ethyl ester
Ethyl 4-[[(ethylphenylamino)methylene]amino]benzoate
Givsorb UV 2
N-(p-Ethoxycarbonylphenyl)-N′-ethyl-N′-phenylformamidine
N′-(4-Ethoxycarbonylphenyl)-N-ethyl-N-phenylformamidine
Identifiers:
SMILES:
CCOC(=O)c1ccc(N=CN(CC)c2ccccc2)cc1
InChI:
InChI=1S/C18H20N2O2/c1-3-20(17-8-6-5-7-9-17)14-19-16-12-10-15(11-13-16)18(21)22-4-2/h5-14H,3-4H2,1-2H3
Key Properties
Boiling Point
225 °C @ Press: 1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 296.37 g/mol | CAS Common Chemistry |
| 296.15247788 g/mol | RDKit | |
| Boiling Point | 225 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(N=CN(C=2C=CC=CC2)CC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H20N2O2/c1-3-20(17-8-6-5-7-9-17)14-19-16-12-10-15(11-13-16)18(21)22-4-2/h5-14H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTGPEBRDBMFYBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-[[(ethylphenylamino)methylene]amino]benzoate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.9 Ų | RDKit |
| LogP | 4.049600000000003 | RDKit |
| Molar Refractivity | 90.01250000000005 | RDKit |
