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Molecule
1-Butyl-2-Methyl-1H-Indole
CAS: 42951-35-9 · C13H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42951-35-9
- Molecular Formula
- C13H17N
- Molecular Mass
- 187.29 g/mol
Identifiers
CAS Registry Number
42951-35-9
SMILES
CCCCn1c(C)cc2ccccc21
InChI Key
OPAHUBUOHKIOOL-UHFFFAOYSA-N
InChI
InChI=1S/C13H17N/c1-3-4-9-14-11(2)10-12-7-5-6-8-13(12)14/h5-8,10H,3-4,9H2,1-2H3
Names and Synonyms
- 1-Butyl-2-Methyl-1H-Indole Synonym
- 1H-Indole, 1-butyl-2-methyl- Synonym
- 1-Butyl-2-methyl-1H-indole Synonym
- 1-Butyl-2-methylindole Synonym
- 1-n-Butyl-2-methylindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.29 g/mol | CAS Common Chemistry |
| 187.286 g/mol | RDKit | |
| 188.294 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=CC2=C(C1)C=C(N2CCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N/c1-3-4-9-14-11(2)10-12-7-5-6-8-13(12)14/h5-8,10H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OPAHUBUOHKIOOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butyl-2-methyl-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 3.7498200000000033 | RDKit |
| 3.7498 | RDKit | |
| Molar Refractivity | 61.58300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| Exact Mass | 187.136099544 g/mol | RDKit |
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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| 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 = 187.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17N.
