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Molecule
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
Identifiers
CAS Registry Number
190728-25-7
SMILES
COc1cc2nccc(Oc3ccc(N)cc3)c2cc1OC
InChI Key
VXEQRXJATQUJSN-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[(6,7-Dimethoxyquinolin-4-Yl)Oxy]Aniline Systematic Name
- Benzenamine, 4-[(6,7-dimethoxy-4-quinolinyl)oxy]- Synonym
- 4-[(6,7-Dimethoxy-4-quinolinyl)oxy]benzenamine Synonym
- 6,7-Dimethoxy-4-(4-aminophenoxy)quinoline Synonym
- [4-[(6,7-Dimethoxyquinolin-4-yl)oxy]phenyl]amine Synonym
- 4-[(6,7-Dimethoxyquinolin-4-yl)oxy]aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.33 g/mol | CAS Common Chemistry |
| 296.3260000000001 g/mol | RDKit | |
| 296.326 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 |
| 66.6 Ų | RDKit | |
| 66.07 Ų | chempirical lib | |
| LogP | 3.626500000000002 | RDKit |
| 3.6265 | RDKit | |
| Molar Refractivity | 85.77540000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 296.11609237199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 296.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H16N2O3.
