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N1,N1-Bis(4-Aminophenyl)-1,4-Benzenediamine
CAS: 5981-09-9 | C18H18N4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5981-09-9
Molecular Formula:
C18H18N4
Molecular Mass:
290.37 g/mol
Names and Synonyms:
N1,N1-Bis(4-Aminophenyl)-1,4-Benzenediamine
1,4-Benzenediamine, N1,N1-bis(4-aminophenyl)-
Triphenylamine, 4,4′,4′′-triamino-
1,4-Benzenediamine, N,N-bis(4-aminophenyl)-
N1,N1-Bis(4-aminophenyl)-1,4-benzenediamine
Tris(p-aminophenyl)amine
Tris(4-aminophenyl)amine
4,4′,4′′-Triaminotriphenylamine
N,N-Bis(4-aminophenyl)-1,4-benzenediamine
Identifiers:
SMILES:
Nc1ccc(N(c2ccc(N)cc2)c2ccc(N)cc2)cc1
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
Key Properties
Melting Point
244.92 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
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200 ppm
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.37 g/mol | CAS Common Chemistry |
| 290.153146576 g/mol | RDKit | |
| 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 |
| LogP | 3.9030000000000014 | RDKit |
| Molar Refractivity | 94.3622 | RDKit |
