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Molecule
N-(3-Chlorophenyl)-6,7-Dimethoxy-4-Quinazolinamine
CAS: 153436-53-4 · C16H14ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 153436-53-4
- Molecular Formula
- C16H14ClN3O2
- Molecular Mass
- 315.76 g/mol
Identifiers
CAS Registry Number
153436-53-4
SMILES
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChI Key
GFNNBHLJANVSQV-UHFFFAOYSA-N
InChI
InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
Names and Synonyms
- N-(3-Chlorophenyl)-6,7-Dimethoxy-4-Quinazolinamine Systematic Name
- 4-Quinazolinamine, N-(3-chlorophenyl)-6,7-dimethoxy- Synonym
- N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine Synonym
- AG 1478 Synonym
- Tyrphostin AG 1478 Synonym
- NSC 693255 Synonym
- (3-Chlorophenyl)(6,7-dimethoxyquinazolin-4-yl)amine Synonym
- BRD-K68336408 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.76 g/mol | CAS Common Chemistry |
| 315.7600000000001 g/mol | RDKit | |
| 315.757 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=CC(=C1)NC=2N=CN=C3C=C(OC)C(OC)=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=GFNNBHLJANVSQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine | 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 | 56.27000000000001 Ų | RDKit |
| 56.27 Ų | RDKit | |
| 55.21 Ų | chempirical lib | |
| LogP | 4.044000000000002 | RDKit |
| 4.044 | RDKit | |
| Molar Refractivity | 87.37670000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 315.07745436799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 315.76 g/mol. Edit any field — others recompute live.
