3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
-2.7194 1.2654 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 1.2644 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -1.6597 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 2.5516 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1489 -0.9469 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1485 -0.9472 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 1.1355 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 0.4376 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 0.4373 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 -1.7687 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -1.7692 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 -2.8385 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 -1.5669 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -1.5673 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -1.5676 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1595 -2.8389 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 -1.5678 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8774 3.0551 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 3.0553 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,5-dichloro-2,6-dimethylpyridin-4-amine
4.2 InChI
InChI=1S/C7H8Cl2N2/c1-3-5(8)7(10)6(9)4(2)11-3/h1-2H3,(H2,10,11)
4.3 InChIKey
IKNQBQLXQVSYRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=N1)C)Cl)N)Cl
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)