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Molecule
N1,N1-Bis(4-Aminophenyl)-1,4-Benzenediamine
CAS: 5981-09-9 · C18H18N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5981-09-9
- Molecular Formula
- C18H18N4
- Molecular Mass
- 290.37 g/mol
Identifiers
CAS Registry Number
5981-09-9
SMILES
Nc1ccc(N(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChI Key
SNLFYGIUTYKKOE-UHFFFAOYSA-N
InChI
InChI=1S/C18H18N4/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H,19-21H2
Names and Synonyms
- N1,N1-Bis(4-Aminophenyl)-1,4-Benzenediamine Synonym
- 1,4-Benzenediamine, N1,N1-bis(4-aminophenyl)- Synonym
- Triphenylamine, 4,4′,4′′-triamino- Synonym
- 1,4-Benzenediamine, N,N-bis(4-aminophenyl)- Synonym
- N1,N1-Bis(4-aminophenyl)-1,4-benzenediamine Synonym
- Tris(p-aminophenyl)amine Synonym
- Tris(4-aminophenyl)amine Synonym
- 4,4′,4′′-Triaminotriphenylamine Synonym
- N,N-Bis(4-aminophenyl)-1,4-benzenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.37 g/mol | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)N(C2=CC=C(N)C=C2)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N4/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H,19-21H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SNLFYGIUTYKKOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244.92 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N1,N1-Bis(4-aminophenyl)-1,4-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.3 Ų | RDKit |
| 81.07 Ų | chempirical lib | |
| LogP | 3.9030000000000014 | RDKit |
| 3.903 | RDKit | |
| Molar Refractivity | 94.3622 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 290.153146576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| 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 = 290.37 g/mol. Edit any field — others recompute live.
