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Molecule
Tacedinaline
CAS: 112522-64-2 · C15H15N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112522-64-2
- Molecular Formula
- C15H15N3O2
- Molecular Mass
- 269.30 g/mol
Identifiers
CAS Registry Number
112522-64-2
SMILES
CC(O)=Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChI Key
VAZAPHZUAVEOMC-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)
Names and Synonyms
- Tacedinaline Common Name
- CI 994 Synonym
- Benzamide, 4-(acetylamino)-N-(2-aminophenyl)- Synonym
- 4-(Acetylamino)-N-(2-aminophenyl)benzamide Synonym
- Goe 5549 Synonym
- Acetyldinaline Synonym
- PD 123654 Synonym
- Tacedinaline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.30 g/mol | CAS Common Chemistry |
| 269.304 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1N)C2=CC=C(C=C2)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=VAZAPHZUAVEOMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216.1 °C | CAS Common Chemistry |
| Name | Tacedinaline | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.71000000000001 Ų | RDKit |
| 87.71 Ų | RDKit | |
| LogP | 3.1290000000000013 | RDKit |
| 3.129 | RDKit | |
| Molar Refractivity | 80.64740000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 269.11642672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| 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.
External Resources
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MW = 269.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H15N3O2.
