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Molecule
5-Chlorotryptamine
CAS: 3764-94-1 · C10H11ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3764-94-1
- Molecular Formula
- C10H11ClN2
- Molecular Mass
- 194.67 g/mol
Identifiers
CAS Registry Number
3764-94-1
SMILES
NCCc1c[nH]c2ccc(Cl)cc12
InChI Key
FVQKQPVVCKOWLM-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
Names and Synonyms
- 5-Chlorotryptamine Systematic Name
- 1H-Indole-3-ethanamine, 5-chloro- Synonym
- Indole, 3-(2-aminoethyl)-5-chloro- Synonym
- 5-Chloro-1H-indole-3-ethanamine Synonym
- 5-Chlorotryptamine Synonym
- 2-(5-Chloro-1H-indol-3-yl)ethylamine Synonym
- 2-(5-Chloro-1H-indol-3-yl)ethanamine Synonym
- 5-Chloro-3-indoleethanamine Synonym
- 2-(5-Chloro-1H-indol-3-yl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.67 g/mol | CAS Common Chemistry |
| 194.66499999999996 g/mol | RDKit | |
| 194.665 g/mol | RDKit | |
| 195.67 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2NC=C(C2C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FVQKQPVVCKOWLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | 5-Chlorotryptamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.3225000000000007 | RDKit |
| 2.3225 | RDKit | |
| 2.26 | chempirical lib | |
| Molar Refractivity | 56.06710000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.061076032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| 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 = 194.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClN2.
