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Amonafide
CAS: 69408-81-7 | C16H17N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69408-81-7
Molecular Formula:
C16H17N3O2
Molecular Mass:
283.33 g/mol
Names and Synonyms:
Amonafide
1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-amino-2-[2-(dimethylamino)ethyl]-
5-Amino-2-[2-(dimethylamino)ethyl]-1H-benz[de]isoquinoline-1,3(2H)-dione
M-FA 142
FA 142
NSC 308847
Nafidimide
MADE-FA 142
Amonafide
NCI 308847
Identifiers:
SMILES:
CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
InChI:
InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3
Key Properties
Melting Point
169-171 °C @ Solvent: Ethanol
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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6
5
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 |
|---|
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 | 283.33 g/mol | CAS Common Chemistry |
| 283.331 g/mol | RDKit | |
| 283.132076784 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C3C=C(N)C=C(C(=O)N1CCN(C)C)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPALIKSFLSVKIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-171 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Amonafide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.64 Ų | RDKit |
| LogP | 1.5796 | RDKit |
| Molar Refractivity | 82.28140000000005 | RDKit |
