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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
Names and Synonyms:
Simeton
1,3,5-Triazine-2,4-diamine, N2,N4-diethyl-6-methoxy-
s-Triazine, 2,4-bis(ethylamino)-6-methoxy-
1,3,5-Triazine-2,4-diamine, N,N′-diethyl-6-methoxy-
N2,N4-Diethyl-6-methoxy-1,3,5-triazine-2,4-diamine
G-30044
Geigy 30,044
4,6-Bis (ethylamino)-2-methoxy-s-triazine
2,4-Bis(ethylamino)-6-methoxy-s-triazine
Gesadural
2-Methoxy-4,6-bis(ethylamino)-s-triazine
Pimeton
Simeton
Simetone
NSC 163050
2-N,4-N-Diethyl-6-methoxy-1,3,5-triazine-2,4-diamine
2-Methoxy-4,6-bisethylamino-1,3,5-triazine
Identifiers:
SMILES:
CCN=c1nc(OC)[nH]c(=NCC)[nH]1
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)
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 | 197.24 g/mol | CAS Common Chemistry |
| 197.242 g/mol | RDKit | |
| 197.12766009999999 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 |
| Molar Refractivity | 51.69840000000002 | RDKit |
