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Molecule
1,1,2-Trimethyl-1H-Benz[E]Indole
CAS: 41532-84-7 · C15H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41532-84-7
- Molecular Formula
- C15H15N
- Molecular Mass
- 209.29 g/mol
Identifiers
CAS Registry Number
41532-84-7
SMILES
CC1=Nc2ccc3ccccc3c2C1(C)C
InChI Key
WJZSZXCWMATYFX-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3
Names and Synonyms
- 1,1,2-Trimethyl-1H-Benz[E]Indole Systematic Name
- 1H-Benz[e]indole, 1,1,2-trimethyl- Synonym
- 1,1,2-Trimethyl-1H-benz[e]indole Synonym
- 1,1,2-Trimethylbenz[e]indole Synonym
- 2,3,3-Trimethyl-4,5-benzo-3H-indole Synonym
- 2,3,3-Trimethyl-3H-benz[e]indole Synonym
- 1,2-Trimethyl-[1H]-benz[e]indole Synonym
- 1,1,2-Trimethylbenzo[e]indolenine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.29 g/mol | CAS Common Chemistry |
| 209.29199999999994 g/mol | RDKit | |
| 209.292 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=3C=CC=CC3C2C(C1C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WJZSZXCWMATYFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115.5-116.0 °C | CAS Common Chemistry |
| Name | 1,1,2-Trimethyl-1H-benz[e]indole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 4.2234000000000025 | RDKit |
| 4.2234 | RDKit | |
| Molar Refractivity | 69.74300000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 209.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 209.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H15N.
