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Molecule
2-(1,1-Dimethylethyl)-1H-Indole
CAS: 1805-65-8 · C12H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1805-65-8
- Molecular Formula
- C12H15N
- Molecular Mass
- 173.26 g/mol
Identifiers
CAS Registry Number
1805-65-8
SMILES
CC(C)(C)c1cc2ccccc2[nH]1
InChI Key
WVPGIDWFLXGCLA-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3
Names and Synonyms
- 2-(1,1-Dimethylethyl)-1H-Indole Synonym
- 1H-Indole, 2-(1,1-dimethylethyl)- Synonym
- Indole, 2-tert-butyl- Synonym
- 2-(1,1-Dimethylethyl)-1H-indole Synonym
- 2-tert-Butylindole Synonym
- 2-tert-Butyl-1H-indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.259 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC=2NC(=CC2C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVPGIDWFLXGCLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-69 °C | CAS Common Chemistry |
| Name | 2-(1,1-Dimethylethyl)-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 3.4654000000000016 | RDKit |
| 3.4654 | RDKit | |
| Molar Refractivity | 56.99870000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 173.12044948 g/mol | RDKit |
| Boiling Point | 85-95 °C @ 0.05 Torr | CAS Common Chemistry |
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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0 ppm
| 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 = 173.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N.
