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Molecule
5-Methoxytryptamine
CAS: 608-07-1 · C11H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 608-07-1
- Molecular Formula
- C11H14N2O
- Molecular Mass
- 190.25 g/mol
Identifiers
CAS Registry Number
608-07-1
SMILES
COc1ccc2[nH]cc(CCN)c2c1
InChI Key
JTEJPPKMYBDEMY-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Names and Synonyms
- 5-Methoxytryptamine Systematic Name
- 1H-Indole-3-ethanamine, 5-methoxy- Synonym
- Indole, 3-(2-aminoethyl)-5-methoxy- Synonym
- 5-Methoxy-1H-indole-3-ethanamine Synonym
- 5-MOT Synonym
- 3-(2-Aminoethyl)-5-methoxyindole Synonym
- Methoxytryptamine Synonym
- 5-Methoxytryptamine Synonym
- Deacetylmelatonin Synonym
- 2-(5-Methoxyindol-3-yl)ethylamine Synonym
- [2-(5-Methoxy-1H-indol-3-yl)ethyl]amine Synonym
- NSC 56422 Synonym
- 2-[5-(Methyloxy)-1H-indol-3-yl]ethanamine Synonym
- 2-(5-Methoxy-1H-indol-3-yl)ethanamine Synonym
- 5-MeOT Synonym
- 2-(5-Methoxy-1H-indol-3-yl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.24599999999995 g/mol | RDKit | |
| 190.246 g/mol | RDKit | |
| 191.254 g/mol | chempirical lib | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.460 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O(C=1C=CC=2NC=C(C2C1)CCN)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JTEJPPKMYBDEMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.5 °C | CAS Common Chemistry |
| Name | 5-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 |
| Boiling Point | 165-170 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 190.25 g/mol; density = 1.460 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O.
