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Molecule
Amonafide
CAS: 69408-81-7 · C16H17N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69408-81-7
- Molecular Formula
- C16H17N3O2
- Molecular Mass
- 283.33 g/mol
Identifiers
CAS Registry Number
69408-81-7
SMILES
CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
InChI Key
UPALIKSFLSVKIS-UHFFFAOYSA-N
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
Names and Synonyms
- Amonafide Common Name
- 1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-amino-2-[2-(dimethylamino)ethyl]- Synonym
- 5-Amino-2-[2-(dimethylamino)ethyl]-1H-benz[de]isoquinoline-1,3(2H)-dione Synonym
- M-FA 142 Synonym
- FA 142 Synonym
- NSC 308847 Synonym
- Nafidimide Synonym
- MADE-FA 142 Synonym
- Amonafide Synonym
- NCI 308847 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.33 g/mol | CAS Common Chemistry |
| 283.331 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 |
| 66.18 Ų | chempirical lib | |
| LogP | 1.5796 | RDKit |
| 1.71 | chempirical lib | |
| Molar Refractivity | 82.28140000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 283.132076784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 283.33 g/mol. Edit any field — others recompute live.
