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Molecule
1H-Indole-3-Ethanamine, 5-Methyl-, Hydrochloride (1:1)
CAS: 1010-95-3 · C11H15ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1010-95-3
- Molecular Formula
- C11H15ClN2
- Molecular Mass
- 210.71 g/mol
Identifiers
CAS Registry Number
1010-95-3
SMILES
Cc1ccc2[nH]cc(CCN)c2c1.Cl
InChI Key
RBHDFGBPJGEYCK-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2.ClH/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11;/h2-3,6-7,13H,4-5,12H2,1H3;1H
Names and Synonyms
- 1H-Indole-3-Ethanamine, 5-Methyl-, Hydrochloride (1:1) Synonym
- 1H-Indole-3-ethanamine, 5-methyl-, hydrochloride (1:1) Synonym
- Indole, 3-(2-aminoethyl)-5-methyl-, monohydrochloride Synonym
- 1H-Indole-3-ethanamine, 5-methyl-, monohydrochloride Synonym
- 5-Methyltryptamine hydrochloride Synonym
- 5-Methyl-1H-indole-3-ethylamine monohydrochloride Synonym
- 2-(5-Methyl-1H-indol-3-yl)-ethylamine; hydrochloride Synonym
- 2-(5-Methyl-1H-indol-3-yl)ethanamine hydrochloride Synonym
- 2-(5-Methyl-1H-indol-3-yl)ethan-1-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.71 g/mol | CAS Common Chemistry |
| 210.708 g/mol | RDKit | |
| 211.713 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCCC1=CNC=2C=CC(=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2.ClH/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11;/h2-3,6-7,13H,4-5,12H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RBHDFGBPJGEYCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 292-295 °C | CAS Common Chemistry |
| Name | 1H-Indole-3-ethanamine, 5-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.81 Ų | RDKit |
| 38.02 Ų | chempirical lib | |
| LogP | 2.39932 | RDKit |
| 2.3993 | RDKit | |
| Molar Refractivity | 63.042100000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 210.09237616 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.
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MW = 210.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15ClN2.
