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Molecule
1H-Indole-3-Ethanamine, 5-Chloro-, Hydrochloride (1:1)
CAS: 942-26-7 · C10H12Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 942-26-7
- Molecular Formula
- C10H12Cl2N2
- Molecular Mass
- 231.13 g/mol
Identifiers
CAS Registry Number
942-26-7
SMILES
Cl.NCCc1c[nH]c2ccc(Cl)cc12
InChI Key
PBANXRNIXGEHPZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClN2.ClH/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;/h1-2,5-6,13H,3-4,12H2;1H
Names and Synonyms
- 1H-Indole-3-Ethanamine, 5-Chloro-, Hydrochloride (1:1) Systematic Name
- 1H-Indole-3-ethanamine, 5-chloro-, hydrochloride (1:1) Synonym
- Indole, 3-(2-aminoethyl)-5-chloro-, hydrochloride Synonym
- 1H-Indole-3-ethanamine, 5-chloro-, monohydrochloride Synonym
- 5-Chlorotryptamine hydrochloride Synonym
- 2-(5-Chloro-1H-indol-3-yl)ethan-1-amine hydrochloride Synonym
- 2-(5-Chloro-1H-indol-3-yl)-ethylamine; hydrochloride Synonym
- 2-(5-Chloro-1H-indol-3-yl)ethanamine hydrochloride Synonym
- 2-(5-Chloro-1H-indol-3-yl)ethan-1-aminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.13 g/mol | CAS Common Chemistry |
| 231.126 g/mol | RDKit | |
| 232.128 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC=2NC=C(C2C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClN2.ClH/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;/h1-2,5-6,13H,3-4,12H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PBANXRNIXGEHPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | 1H-Indole-3-ethanamine, 5-chloro-, 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 | 2.744300000000001 | RDKit |
| 2.7443 | RDKit | |
| Molar Refractivity | 63.31510000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 230.03775374399999 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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200 ppm
180
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20
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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 = 231.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12Cl2N2.
