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3,5-Bis(1,1-Dimethylethyl)Benzenamine
CAS: 2380-36-1 | C14H23N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2380-36-1
Molecular Formula:
C14H23N
Molecular Mass:
205.34 g/mol
Names and Synonyms:
3,5-Bis(1,1-Dimethylethyl)Benzenamine
Benzenamine, 3,5-bis(1,1-dimethylethyl)-
Aniline, 3,5-di-tert-butyl-
3,5-Bis(1,1-dimethylethyl)benzenamine
3,5-Di-tert-butylaniline
(3,5-Di-tert-butylphenyl)amine
3,5-Bis-tert-butylbenzeneamine
3,5-Di(1,1-dimethylethyl)aniline
3,5-Ditert-butylaniline
Identifiers:
SMILES:
CC(C)(C)c1cc(N)cc(C(C)(C)C)c1
InChI:
InChI=1S/C14H23N/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,15H2,1-6H3
Key Properties
Melting Point
56 °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 | 205.34 g/mol | CAS Common Chemistry |
| 205.34499999999997 g/mol | RDKit | |
| 205.183049736 g/mol | RDKit | |
| Canonical SMILES | NC=1C=C(C=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,15H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MJKNHXCPGXUEDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 3,5-Bis(1,1-dimethylethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.863800000000002 | RDKit |
| Molar Refractivity | 68.25440000000005 | RDKit |
