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Molecule
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
Identifiers
CAS Registry Number
548-61-8
SMILES
Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChI Key
ADUMIBSPEHFSLA-UHFFFAOYSA-N
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
Names and Synonyms
- 4,4′,4′′-Methylidynetris[Benzenamine] Systematic Name
- Benzenamine, 4,4′,4′′-methylidynetris- Synonym
- Aniline, 4,4′,4′′-methylidynetri- Synonym
- 4,4′,4′′-Methylidynetris[benzenamine] Synonym
- Leucoparafuchsine Synonym
- C.I. Basic Red 9, leuco- Synonym
- Leucoparafuchsin Synonym
- Tris(4-aminophenyl)methane Synonym
- 4,4′,4′′-Methylidynetrianiline Synonym
- p,p′,p′′-Triaminotriphenylmethane Synonym
- 4,4′,4′′-Triaminotriphenylmethane Synonym
- Leucopararosaniline Synonym
- Pararosaniline, leuco base Synonym
- Tris(p-aminophenyl)methane Synonym
- Pararosaniline base Synonym
- 4,4′,4′′-Methylidenetris(benzenamine) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.38 g/mol | CAS Common Chemistry |
| 289.382 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 |
| 3.6134 | RDKit | |
| Molar Refractivity | 93.5082 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 289.15789760800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 289.38 g/mol. Edit any field — others recompute live.
