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Molecule
Simeton
CAS: 673-04-1 · C8H15N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 673-04-1
- Molecular Formula
- C8H15N5O
- Molecular Mass
- 197.24 g/mol
Identifiers
CAS Registry Number
673-04-1
SMILES
CCN=c1nc(OC)[nH]c(=NCC)[nH]1
InChI Key
HKAMKLBXTLTVCN-UHFFFAOYSA-N
InChI
InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
Names and Synonyms
- Simeton Synonym
- 1,3,5-Triazine-2,4-diamine, N2,N4-diethyl-6-methoxy- Synonym
- s-Triazine, 2,4-bis(ethylamino)-6-methoxy- Synonym
- 1,3,5-Triazine-2,4-diamine, N,N′-diethyl-6-methoxy- Synonym
- N2,N4-Diethyl-6-methoxy-1,3,5-triazine-2,4-diamine Synonym
- G-30044 Synonym
- Geigy 30,044 Synonym
- 4,6-Bis (ethylamino)-2-methoxy-s-triazine Synonym
- 2,4-Bis(ethylamino)-6-methoxy-s-triazine Synonym
- Gesadural Synonym
- 2-Methoxy-4,6-bis(ethylamino)-s-triazine Synonym
- Pimeton Synonym
- Simeton Synonym
- Simetone Synonym
- NSC 163050 Synonym
- 2-N,4-N-Diethyl-6-methoxy-1,3,5-triazine-2,4-diamine Synonym
- 2-Methoxy-4,6-bisethylamino-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.24 g/mol | CAS Common Chemistry |
| 197.242 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(=NC1NCC)NCC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Simeton | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.42 Ų | RDKit |
| LogP | -0.4123999999999994 | RDKit |
| -0.4124 | RDKit | |
| Molar Refractivity | 51.69840000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 197.12766009999999 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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40
20
0 ppm
| 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 = 197.24 g/mol. Edit any field — others recompute live.
