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Molecule
6-Methoxytryptamine
CAS: 3610-36-4 · C11H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3610-36-4
- Molecular Formula
- C11H14N2O
- Molecular Mass
- 190.25 g/mol
Identifiers
CAS Registry Number
3610-36-4
SMILES
COc1ccc2c(CCN)c[nH]c2c1
InChI Key
VOCGEKMEZOPDFP-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4-5,12H2,1H3
Names and Synonyms
- 6-Methoxytryptamine Systematic Name
- 1H-Indole-3-ethanamine, 6-methoxy- Synonym
- Indole, 3-(2-aminoethyl)-6-methoxy- Synonym
- 6-Methoxy-1H-indole-3-ethanamine Synonym
- 6-Methoxytryptamine Synonym
- Ba 2808 Synonym
- 6MOT Synonym
- 2-(6-Methoxy-1H-indol-3-yl)ethylamine Synonym
- 2-(6-Methoxyindol-3-yl)ethylamine Synonym
- 6-Methoxyindole-3-ethanamine Synonym
- 2-(6-Methoxy-1H-indol-3-yl)ethan-1-amine Synonym
- 2-(6-Methoxy-1H-indol-3-yl)ethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O(C=1C=CC2=C(C1)NC=C2CCN)C | CAS Common Chemistry |
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.246 g/mol | RDKit | |
| 191.254 g/mol | chempirical lib | |
| InChI | InChI=1S/C11H14N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4-5,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VOCGEKMEZOPDFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142.5-143.5 °C | CAS Common Chemistry |
| Name | 6-Methoxytryptamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.04 Ų | RDKit |
| 47.25 Ų | chempirical lib | |
| LogP | 1.6777 | RDKit |
| 1.79 | chempirical lib | |
| Molar Refractivity | 57.60910000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 190.110613068 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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| 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 = 190.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O.
