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Molecule
N-Methyl-4-Nitro-N-[2-(4-Nitrophenoxy)Ethyl]Benzeneethanamine
CAS: 115287-37-1 · C17H19N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115287-37-1
- Molecular Formula
- C17H19N3O5
- Molecular Mass
- 345.36 g/mol
Identifiers
CAS Registry Number
115287-37-1
SMILES
CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChI Key
BDCVRCLAXLOSLH-UHFFFAOYSA-N
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
Names and Synonyms
- N-Methyl-4-Nitro-N-[2-(4-Nitrophenoxy)Ethyl]Benzeneethanamine Systematic Name
- Benzeneethanamine, N-methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]- Synonym
- N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]benzeneethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.36 g/mol | CAS Common Chemistry |
| 345.355 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 |
| 3.0563 | RDKit | |
| Molar Refractivity | 92.88880000000003 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 345.13247070799997 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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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 = 345.36 g/mol. Edit any field — others recompute live.
