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Molecule
Tri-P-Tolylamine
CAS: 1159-53-1 · C21H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1159-53-1
- Molecular Formula
- C21H21N
- Molecular Mass
- 287.41 g/mol
Identifiers
CAS Registry Number
1159-53-1
SMILES
Cc1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChI Key
YXYUIABODWXVIK-UHFFFAOYSA-N
InChI
InChI=1S/C21H21N/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3
Names and Synonyms
- Tri-P-Tolylamine Common Name
- Benzenamine, 4-methyl-N,N-bis(4-methylphenyl)- Synonym
- Tri-p-tolylamine Synonym
- 4-Methyl-N,N-bis(4-methylphenyl)benzenamine Synonym
- Tris(p-methylphenyl)amine Synonym
- Tritolylamine Synonym
- Tris(p-tolyl)amine Synonym
- Tris(4-tolyl)amine Synonym
- Tri-4-tolylamine Synonym
- N,N-Bis(p-tolyl)-p-toluidine Synonym
- N,N,N-Tri(4-methylphenyl)amine Synonym
- N,N,N-Tris(4-methylphenyl)amine Synonym
- Tri(4-methylphenyl)amine Synonym
- Tris(4-methylphenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.41 g/mol | CAS Common Chemistry |
| 287.406 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.10 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 294.8 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=CC1N(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXYUIABODWXVIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | Tri-p-tolylamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 6.081660000000005 | RDKit |
| 6.0817 | RDKit | |
| Molar Refractivity | 95.33600000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 287.167399672 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 |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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.
External Resources
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MW = 287.41 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21N.
