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4-[(6,7-Dimethoxyquinolin-4-Yl)Oxy]Aniline
CAS: 190728-25-7 | C17H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
190728-25-7
Molecular Formula:
C17H16N2O3
Molecular Mass:
296.33 g/mol
Names and Synonyms:
4-[(6,7-Dimethoxyquinolin-4-Yl)Oxy]Aniline
Benzenamine, 4-[(6,7-dimethoxy-4-quinolinyl)oxy]-
4-[(6,7-Dimethoxy-4-quinolinyl)oxy]benzenamine
6,7-Dimethoxy-4-(4-aminophenoxy)quinoline
[4-[(6,7-Dimethoxyquinolin-4-yl)oxy]phenyl]amine
4-[(6,7-Dimethoxyquinolin-4-yl)oxy]aniline
Identifiers:
SMILES:
COc1cc2nccc(Oc3ccc(N)cc3)c2cc1OC
InChI:
InChI=1S/C17H16N2O3/c1-20-16-9-13-14(10-17(16)21-2)19-8-7-15(13)22-12-5-3-11(18)4-6-12/h3-10H,18H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 |
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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 | 296.33 g/mol | CAS Common Chemistry |
| 296.3260000000001 g/mol | RDKit | |
| 296.11609237199997 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(OC2=CC=C(N)C=C2)=C3C=C(OC)C(OC)=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16N2O3/c1-20-16-9-13-14(10-17(16)21-2)19-8-7-15(13)22-12-5-3-11(18)4-6-12/h3-10H,18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VXEQRXJATQUJSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(6,7-Dimethoxyquinolin-4-yl)oxy]aniline | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.60000000000001 Ų | RDKit |
| LogP | 3.626500000000002 | RDKit |
| Molar Refractivity | 85.77540000000003 | RDKit |
