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Molecule
4-Benzoylamino-2,5-Dimethoxyaniline
CAS: 6268-05-9 · C15H16N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6268-05-9
- Molecular Formula
- C15H16N2O3
- Molecular Mass
- 272.30 g/mol
Identifiers
CAS Registry Number
6268-05-9
SMILES
COc1cc(N=C(O)c2ccccc2)c(OC)cc1N
InChI Key
DDRCIGNRLHTTIW-UHFFFAOYSA-N
InChI
InChI=1S/C15H16N2O3/c1-19-13-9-12(14(20-2)8-11(13)16)17-15(18)10-6-4-3-5-7-10/h3-9H,16H2,1-2H3,(H,17,18)
Names and Synonyms
- 4-Benzoylamino-2,5-Dimethoxyaniline Synonym
- Benzamide, N-(4-amino-2,5-dimethoxyphenyl)- Synonym
- Benzanilide, 4′-amino-2′,5′-dimethoxy- Synonym
- N-(4-Amino-2,5-dimethoxyphenyl)benzamide Synonym
- Azoene Fast Blue RR Base Synonym
- Azoene Fast Blue RR Salt Synonym
- Blue Salt NRR Synonym
- Daito Blue Base RR Synonym
- Daito Blue Salt RR Synonym
- Fast Blue MR Base Synonym
- Fast Blue RR Base Synonym
- Fast Blue Salt RR Synonym
- Fast Navy DR Synonym
- Hiltonil Fast Blue RR Base Synonym
- Mitsui Blue RR Salt Synonym
- Neutrosel Blue R Synonym
- Sanyo Fast Blue RR Base Synonym
- Sanyo Fast Blue Salt RR Synonym
- 4′-Amino-2′,5′-dimethoxybenzanilide Synonym
- 5-Amino-2-(benzoylamino)-1,4-dimethoxybenzene Synonym
- 4-Amino-1-(benzoylamino)-3,6-dimethoxybenzene Synonym
- 2,5-Dimethoxy-4-(benzoylamino)aniline Synonym
- 4-Benzoylamino-2,5-dimethoxyaniline Synonym
- NSC 37139 Synonym
- NSC 50201 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.30 g/mol | CAS Common Chemistry |
| 272.30400000000003 g/mol | RDKit | |
| 272.304 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=C(OC)C(N)=CC1OC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2O3/c1-19-13-9-12(14(20-2)8-11(13)16)17-15(18)10-6-4-3-5-7-10/h3-9H,16H2,1-2H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=DDRCIGNRLHTTIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | 4-Benzoylamino-2,5-dimethoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.07 Ų | RDKit |
| LogP | 2.922300000000001 | RDKit |
| 2.9223 | RDKit | |
| Molar Refractivity | 79.22620000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 272.116092372 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 |
|---|
200 ppm
180
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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 = 272.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16N2O3.
