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6-Ethoxy-N2-Methyl-1,3,5-Triazine-2,4-Diamine
CAS: 62096-63-3 | C6H11N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62096-63-3
Molecular Formula:
C6H11N5O
Molecular Mass:
169.19 g/mol
Names and Synonyms:
6-Ethoxy-N2-Methyl-1,3,5-Triazine-2,4-Diamine
1,3,5-Triazine-2,4-diamine, 6-ethoxy-N2-methyl-
1,3,5-Triazine-2,4-diamine, 6-ethoxy-N-methyl-
6-Ethoxy-N2-methyl-1,3,5-triazine-2,4-diamine
2-Amino-4-ethoxy-6-(methylamino)-1,3,5-triazine
Identifiers:
SMILES:
CCOc1nc(=N)[nH]c(=NC)[nH]1
InChI:
InChI=1S/C6H11N5O/c1-3-12-6-10-4(7)9-5(8-2)11-6/h3H2,1-2H3,(H3,7,8,9,10,11)
Key Properties
Melting Point
171-172 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.19 g/mol | CAS Common Chemistry |
| 169.18800000000002 g/mol | RDKit | |
| 169.096359972 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(=NC1N)NC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N5O/c1-3-12-6-10-4(7)9-5(8-2)11-6/h3H2,1-2H3,(H3,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HEMSJLNVJJUYEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-172 °C | CAS Common Chemistry |
| Name | 6-Ethoxy-N2-methyl-1,3,5-triazine-2,4-diamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.91 Ų | RDKit |
| LogP | -0.8535299999999995 | RDKit |
| Molar Refractivity | 41.44910000000001 | RDKit |
