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4,4′,4′′-Methylidynetris[Benzenamine]
CAS: 548-61-8 | C19H19N3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
548-61-8
Molecular Formula:
C19H19N3
Molecular Mass:
289.38 g/mol
Names and Synonyms:
4,4′,4′′-Methylidynetris[Benzenamine]
Benzenamine, 4,4′,4′′-methylidynetris-
Aniline, 4,4′,4′′-methylidynetri-
4,4′,4′′-Methylidynetris[benzenamine]
Leucoparafuchsine
C.I. Basic Red 9, leuco-
Leucoparafuchsin
Tris(4-aminophenyl)methane
4,4′,4′′-Methylidynetrianiline
p,p′,p′′-Triaminotriphenylmethane
4,4′,4′′-Triaminotriphenylmethane
Leucopararosaniline
Pararosaniline, leuco base
Tris(p-aminophenyl)methane
Pararosaniline base
4,4′,4′′-Methylidenetris(benzenamine)
Identifiers:
SMILES:
Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChI:
InChI=1S/C19H19N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19H,20-22H2
Key Properties
Melting Point
207-208.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.38 g/mol | CAS Common Chemistry |
| 289.382 g/mol | RDKit | |
| 289.15789760800004 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C(C=C1)C(C2=CC=C(N)C=C2)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H19N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19H,20-22H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ADUMIBSPEHFSLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-208.5 °C | CAS Common Chemistry |
| Name | 4,4′,4′′-Methylidynetris[benzenamine] | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 78.06 Ų | RDKit |
| LogP | 3.6134000000000013 | RDKit |
| Molar Refractivity | 93.5082 | RDKit |
