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Molecule
2-Chloro-3-Amino-4-IsobutylAminoQuinoline
CAS: 133860-76-1 · C13H16ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133860-76-1
- Molecular Formula
- C13H16ClN3
- Molecular Mass
- 249.75 g/mol
Identifiers
CAS Registry Number
133860-76-1
SMILES
CC(C)CNc1c(N)c(Cl)nc2ccccc12
InChI Key
JARNINMUMFRNPS-UHFFFAOYSA-N
InChI
InChI=1S/C13H16ClN3/c1-8(2)7-16-12-9-5-3-4-6-10(9)17-13(14)11(12)15/h3-6,8H,7,15H2,1-2H3,(H,16,17)
Names and Synonyms
- 2-Chloro-3-Amino-4-IsobutylAminoQuinoline Synonym
- 2-Chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine Synonym
- 2-Chloro-N4-(2-Methylpropyl)-3,4-Quinolinediamine Synonym
- 3,4-Quinolinediamine, 2-chloro-N4-(2-methylpropyl)- Synonym
- 2-Chloro-N4-(2-methylpropyl)-3,4-quinolinediamine Synonym
- 2-Chloro-N′-(2-methylpropyl)quinoline-3,4-diamine Synonym
- 2-Chloro-N4-isobutylquinoline-3,4-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.75 g/mol | CAS Common Chemistry |
| 249.745 g/mol | RDKit | |
| 249.742 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C2C=CC=CC2=C(NCC(C)C)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C13H16ClN3/c1-8(2)7-16-12-9-5-3-4-6-10(9)17-13(14)11(12)15/h3-6,8H,7,15H2,1-2H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=JARNINMUMFRNPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-148 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Chloro-N4-(2-methylpropyl)-3,4-quinolinediamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| 50.41 Ų | chempirical lib | |
| LogP | 3.5383000000000013 | RDKit |
| 3.5383 | RDKit | |
| Molar Refractivity | 74.49310000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 249.10327519199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 249.75 g/mol. Edit any field — others recompute live.
