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Molecule
2,4-Diaminodiphenylamine
CAS: 136-17-4 · C12H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136-17-4
- Molecular Formula
- C12H13N3
- Molecular Mass
- 199.26 g/mol
Identifiers
CAS Registry Number
136-17-4
SMILES
Nc1ccc(Nc2ccccc2)c(N)c1
InChI Key
VOSLIUIVGWBSOK-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N3/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,15H,13-14H2
Names and Synonyms
- 2,4-Diaminodiphenylamine Systematic Name
- 1,2,4-Benzenetriamine, N1-phenyl- Synonym
- N1-Phenyl-1,2,4-benzenetriamine Synonym
- 2,4-Diaminodiphenylamine Synonym
- NSC 401132 Synonym
- NSC 6092 Synonym
- 1-N-Phenylbenzene-1,2,4-triamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.26 g/mol | CAS Common Chemistry |
| 199.257 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C(NC=2C=CC=CC2)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,15H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VOSLIUIVGWBSOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Diaminodiphenylamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.07 Ų | RDKit |
| LogP | 2.5946 | RDKit |
| Molar Refractivity | 64.99150000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.110947416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 199.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N3.
