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Molecule
2,5-Diethoxyaniline
CAS: 94-85-9 · C10H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-85-9
- Molecular Formula
- C10H15NO2
- Molecular Mass
- 181.23 g/mol
Identifiers
CAS Registry Number
94-85-9
SMILES
CCOc1ccc(OCC)c(N)c1
InChI Key
XPKFTIYOZUJAGA-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3
Names and Synonyms
- 2,5-Diethoxyaniline Synonym
- Benzenamine, 2,5-diethoxy- Synonym
- Aniline, 2,5-diethoxy- Synonym
- 2,5-Diethoxybenzenamine Synonym
- 2,5-Diethoxyaniline Synonym
- NSC 7486 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.23 g/mol | CAS Common Chemistry |
| 181.23499999999999 g/mol | RDKit | |
| 181.235 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(OCC)C(N)=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPKFTIYOZUJAGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-222 °C | CAS Common Chemistry |
| Name | 2,5-Diethoxyaniline | CAS Common Chemistry |
| LogP | 2.0662 | RDKit |
| 1.89 | chempirical lib | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| Molar Refractivity | 53.19240000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 181.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 181.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO2.
