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Molecule
2,6-Diethyl-4-Methylbenzenamine
CAS: 24544-08-9 · C11H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24544-08-9
- Molecular Formula
- C11H17N
- Molecular Mass
- 163.26 g/mol
Identifiers
CAS Registry Number
24544-08-9
SMILES
CCc1cc(C)cc(CC)c1N
InChI Key
OIXUMNZGNCAOKY-UHFFFAOYSA-N
InChI
InChI=1S/C11H17N/c1-4-9-6-8(3)7-10(5-2)11(9)12/h6-7H,4-5,12H2,1-3H3
Names and Synonyms
- 2,6-Diethyl-4-Methylbenzenamine Synonym
- Benzenamine, 2,6-diethyl-4-methyl- Synonym
- p-Toluidine, 2,6-diethyl- Synonym
- 2,6-Diethyl-4-methylbenzenamine Synonym
- 2,6-Diethyl-4-methylaniline Synonym
- 2,6-Diethyl-p-toluidine Synonym
- 4-Methyl-2,6-diethylaniline Synonym
- NSC 203033 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.26 g/mol | CAS Common Chemistry |
| 163.26399999999998 g/mol | RDKit | |
| 163.264 g/mol | RDKit | |
| Canonical SMILES | NC=1C(=CC(=CC1CC)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-4-9-6-8(3)7-10(5-2)11(9)12/h6-7H,4-5,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIXUMNZGNCAOKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Diethyl-4-methylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.70202 | RDKit |
| 2.702 | RDKit | |
| 2.86 | chempirical lib | |
| Molar Refractivity | 54.34740000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 163.136099544 g/mol | RDKit |
| Boiling Point | 113-115 °C @ 4.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 163.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17N.
