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2,6-Diisopropylaniline
CAS: 24544-04-5 | C12H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24544-04-5
Molecular Formula:
C12H19N
Molecular Mass:
177.29 g/mol
Names and Synonyms:
2,6-Diisopropylaniline
Benzenamine, 2,6-bis(1-methylethyl)-
Aniline, 2,6-diisopropyl-
2,6-Bis(1-methylethyl)benzenamine
2,6-Diisopropylaniline
2,6-Diisopropylphenylamine
2,6-Bis(1-methylethyl)aniline
N-(2,6-Diisopropylphenyl)amine
2,6-Di(propan-2-yl)aniline
2,6-Bis(propan-2-yl)aniline
Identifiers:
SMILES:
CC(C)c1cccc(C(C)C)c1N
InChI:
InChI=1S/C12H19N/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,13H2,1-4H3
Key Properties
Boiling Point
257 °C
CAS Common Chemistry
Melting Point
-45 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.29 g/mol | CAS Common Chemistry |
| 177.29099999999994 g/mol | RDKit | |
| 177.151749608 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 |
| 2 | chempirical lib | |
| 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 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
Related
Related molecules
Other compounds with formula C12H19N.
