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Molecule
2,4,6-Tris(1,1-Dimethylethyl)Benzenamine
CAS: 961-38-6 · C18H31N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 961-38-6
- Molecular Formula
- C18H31N
- Molecular Mass
- 261.45 g/mol
Identifiers
CAS Registry Number
961-38-6
SMILES
CC(C)(C)c1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1
InChI Key
REJGDSCBQPJPQT-UHFFFAOYSA-N
InChI
InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
Names and Synonyms
- 2,4,6-Tris(1,1-Dimethylethyl)Benzenamine Systematic Name
- Benzenamine, 2,4,6-tris(1,1-dimethylethyl)- Synonym
- Aniline, 2,4,6-tri-tert-butyl- Synonym
- 2,4,6-Tris(1,1-dimethylethyl)benzenamine Synonym
- 2,4,6-Tri-tert-butylaniline Synonym
- 2,4,6-Tris(tert-butyl)aniline Synonym
- 2,4,6-Tritert-butylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.45 g/mol | CAS Common Chemistry |
| 261.4529999999999 g/mol | RDKit | |
| 261.453 g/mol | RDKit | |
| Canonical SMILES | NC=1C(=CC(=CC1C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=REJGDSCBQPJPQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144.5-145.5 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2,4,6-Tris(1,1-dimethylethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 5.161300000000005 | RDKit |
| 5.1613 | RDKit | |
| 5.59 | chempirical lib | |
| Molar Refractivity | 86.95440000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 261.245649992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 261.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H31N.
