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Molecule
2-Bromo-4,6-Dimethyl-3-Pyridinamine
CAS: 104829-98-3 · C7H9BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104829-98-3
- Molecular Formula
- C7H9BrN2
- Molecular Mass
- 201.07 g/mol
Identifiers
CAS Registry Number
104829-98-3
SMILES
Cc1cc(C)c(N)c(Br)n1
InChI Key
YHCPMPRWVKYCQS-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BrN2/c1-4-3-5(2)10-7(8)6(4)9/h3H,9H2,1-2H3
Names and Synonyms
- 2-Bromo-4,6-Dimethyl-3-Pyridinamine Systematic Name
- 3-Pyridinamine, 2-bromo-4,6-dimethyl- Synonym
- 2-Bromo-4,6-dimethyl-3-pyridinamine Synonym
- 3-Amino-2-bromo-4,6-dimethylpyridine Synonym
- 2-Bromo-4,6-dimethylpyridin-3-amine Synonym
- 2-Bromo-4,6-dimethylpyridin-3-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.07 g/mol | CAS Common Chemistry |
| 201.067 g/mol | RDKit | |
| Canonical SMILES | BrC=1N=C(C=C(C1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9BrN2/c1-4-3-5(2)10-7(8)6(4)9/h3H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHCPMPRWVKYCQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | 2-Bromo-4,6-dimethyl-3-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 2.04314 | RDKit |
| 2.0431 | RDKit | |
| Molar Refractivity | 45.82340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 199.994910388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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.
External Resources
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MW = 201.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9BrN2.
