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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
Names and Synonyms:
1,1,2-Trimethyl-1H-Benz[E]Indole
1H-Benz[e]indole, 1,1,2-trimethyl-
1,1,2-Trimethyl-1H-benz[e]indole
1,1,2-Trimethylbenz[e]indole
2,3,3-Trimethyl-4,5-benzo-3H-indole
2,3,3-Trimethyl-3H-benz[e]indole
1,2-Trimethyl-[1H]-benz[e]indole
1,1,2-Trimethylbenzo[e]indolenine
Identifiers:
SMILES:
CC1=Nc2ccc3ccccc3c2C1(C)C
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
Key Properties
Melting Point
115.5-116.0 °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 | 209.29 g/mol | CAS Common Chemistry |
| 209.29199999999994 g/mol | RDKit | |
| 209.12044948 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 |
| Molar Refractivity | 69.74300000000004 | RDKit |
