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Molecule
2,6-Diisopropylaniline
CAS: 24544-04-5 · C12H19N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24544-04-5
- Molecular Formula
- C12H19N
- Molecular Mass
- 177.29 g/mol
Identifiers
CAS Registry Number
24544-04-5
SMILES
CC(C)c1cccc(C(C)C)c1N
InChI Key
WKBALTUBRZPIPZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,13H2,1-4H3
Names and Synonyms
- 2,6-Diisopropylaniline Synonym
- Benzenamine, 2,6-bis(1-methylethyl)- Synonym
- Aniline, 2,6-diisopropyl- Synonym
- 2,6-Bis(1-methylethyl)benzenamine Synonym
- 2,6-Diisopropylaniline Synonym
- 2,6-Diisopropylphenylamine Synonym
- 2,6-Bis(1-methylethyl)aniline Synonym
- N-(2,6-Diisopropylphenyl)amine Synonym
- 2,6-Di(propan-2-yl)aniline Synonym
- 2,6-Bis(propan-2-yl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.29 g/mol | CAS Common Chemistry |
| 177.29099999999994 g/mol | RDKit | |
| 177.291 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Diisopropylaniline | CAS Common Chemistry |
| Boiling Point | 257 °C | CAS Common Chemistry |
| Canonical SMILES | NC=1C(=CC=CC1C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,13H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKBALTUBRZPIPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45 °C | CAS Common Chemistry |
| Name | 2,6-Diisopropylaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.515600000000001 | RDKit |
| 3.5156 | RDKit | |
| 3.25 | chempirical lib | |
| Molar Refractivity | 59.03240000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 177.151749608 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.
External Resources
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MW = 177.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19N.
