Back to Search
N-Methyl-4-Nitro-N-[2-(4-Nitrophenoxy)Ethyl]Benzeneethanamine
CAS: 115287-37-1 | C17H19N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115287-37-1
Molecular Formula:
C17H19N3O5
Molecular Mass:
345.36 g/mol
Names and Synonyms:
N-Methyl-4-Nitro-N-[2-(4-Nitrophenoxy)Ethyl]Benzeneethanamine
Benzeneethanamine, N-methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]-
N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]benzeneethanamine
Identifiers:
SMILES:
CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C17H19N3O5/c1-18(11-10-14-2-4-15(5-3-14)19(21)22)12-13-25-17-8-6-16(7-9-17)20(23)24/h2-9H,10-13H2,1H3
Key Properties
Melting Point
74 °C @ Solvent: Ethanol
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 | 345.36 g/mol | CAS Common Chemistry |
| 345.355 g/mol | RDKit | |
| 345.13247070799997 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OCCN(C)CCC2=CC=C(C=C2)N(=O)=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O5/c1-18(11-10-14-2-4-15(5-3-14)19(21)22)12-13-25-17-8-6-16(7-9-17)20(23)24/h2-9H,10-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDCVRCLAXLOSLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]benzeneethanamine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.75 Ų | RDKit |
| LogP | 3.056300000000001 | RDKit |
| Molar Refractivity | 92.88880000000003 | RDKit |
