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Molecule
N-(2-Methylpropyl)-3-Nitro-4-Quinolinamine
CAS: 99009-85-5 · C13H15N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99009-85-5
- Molecular Formula
- C13H15N3O2
- Molecular Mass
- 245.28 g/mol
Identifiers
CAS Registry Number
99009-85-5
SMILES
CC(C)CN=c1c([N+](=O)[O-])c[nH]c2ccccc12
InChI Key
CDUWBBGUDMBQDE-UHFFFAOYSA-N
InChI
InChI=1S/C13H15N3O2/c1-9(2)7-15-13-10-5-3-4-6-11(10)14-8-12(13)16(17)18/h3-6,8-9H,7H2,1-2H3,(H,14,15)
Names and Synonyms
- N-(2-Methylpropyl)-3-Nitro-4-Quinolinamine Common Name
- 4-Quinolinamine, N-(2-methylpropyl)-3-nitro- Synonym
- N-(2-Methylpropyl)-3-nitro-4-quinolinamine Synonym
- 3-Nitro-4-(2-methylpropylamino)quinoline Synonym
- 4-Isobutylamino-3-nitroquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.28 g/mol | CAS Common Chemistry |
| 245.282 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C2C=CC=CC2=C1NCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15N3O2/c1-9(2)7-15-13-10-5-3-4-6-11(10)14-8-12(13)16(17)18/h3-6,8-9H,7H2,1-2H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=CDUWBBGUDMBQDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-121 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | N-(2-Methylpropyl)-3-nitro-4-quinolinamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.28999999999999 Ų | RDKit |
| 71.29 Ų | RDKit | |
| LogP | 2.6328000000000005 | RDKit |
| 2.6328 | RDKit | |
| Molar Refractivity | 70.22110000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 245.11642672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 245.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15N3O2.
