Back to Search
Molecule
4,4′-Diaminobenzanilide
CAS: 785-30-8 · C13H13N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 785-30-8
- Molecular Formula
- C13H13N3O
- Molecular Mass
- 227.27 g/mol
Identifiers
CAS Registry Number
785-30-8
SMILES
Nc1ccc(N=C(O)c2ccc(N)cc2)cc1
InChI Key
XPAQFJJCWGSXGJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N3O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,14-15H2,(H,16,17)
Names and Synonyms
- 4,4′-Diaminobenzanilide Systematic Name
- Benzamide, 4-amino-N-(4-aminophenyl)- Synonym
- Benzanilide, 4,4′-diamino- Synonym
- 4-Amino-N-(4-aminophenyl)benzamide Synonym
- 4,4′-Diaminobenzanilide Synonym
- 4-Aminobenzoyl-4′-aminoanilide Synonym
- N-(4-Aminophenyl)-4-aminobenzamide Synonym
- NSC 37092 Synonym
- DABAN Synonym
- 4,4′-Diaminodiphenylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.27 g/mol | CAS Common Chemistry |
| 227.26700000000002 g/mol | RDKit | |
| 227.267 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(N)C=C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,14-15H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=XPAQFJJCWGSXGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4,4′-Diaminobenzanilide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 84.63 Ų | RDKit |
| LogP | 2.4873000000000003 | RDKit |
| 2.4873 | RDKit | |
| Molar Refractivity | 70.53460000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 227.105862036 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
Convert
Quick conversion
MW = 227.27 g/mol. Edit any field — others recompute live.
