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Molecule
6-Ethoxy-N2-Methyl-1,3,5-Triazine-2,4-Diamine
CAS: 62096-63-3 · C6H11N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62096-63-3
- Molecular Formula
- C6H11N5O
- Molecular Mass
- 169.19 g/mol
Identifiers
CAS Registry Number
62096-63-3
SMILES
CCOc1nc(=N)[nH]c(=NC)[nH]1
InChI Key
HEMSJLNVJJUYEU-UHFFFAOYSA-N
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)
Names and Synonyms
- 6-Ethoxy-N2-Methyl-1,3,5-Triazine-2,4-Diamine Synonym
- 1,3,5-Triazine-2,4-diamine, 6-ethoxy-N2-methyl- Synonym
- 1,3,5-Triazine-2,4-diamine, 6-ethoxy-N-methyl- Synonym
- 6-Ethoxy-N2-methyl-1,3,5-triazine-2,4-diamine Synonym
- 2-Amino-4-ethoxy-6-(methylamino)-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.19 g/mol | CAS Common Chemistry |
| 169.18800000000002 g/mol | RDKit | |
| 169.188 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 |
| -0.8535 | RDKit | |
| Molar Refractivity | 41.44910000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 169.096359972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 169.19 g/mol. Edit any field — others recompute live.
