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5-Methoxytryptamine
CAS: 608-07-1 | C11H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608-07-1
Molecular Formula:
C11H14N2O
Molecular Mass:
190.25 g/mol
Names and Synonyms:
5-Methoxytryptamine
1H-Indole-3-ethanamine, 5-methoxy-
Indole, 3-(2-aminoethyl)-5-methoxy-
5-Methoxy-1H-indole-3-ethanamine
5-MOT
3-(2-Aminoethyl)-5-methoxyindole
Methoxytryptamine
5-Methoxytryptamine
Deacetylmelatonin
2-(5-Methoxyindol-3-yl)ethylamine
[2-(5-Methoxy-1H-indol-3-yl)ethyl]amine
NSC 56422
2-[5-(Methyloxy)-1H-indol-3-yl]ethanamine
2-(5-Methoxy-1H-indol-3-yl)ethanamine
5-MeOT
2-(5-Methoxy-1H-indol-3-yl)ethan-1-amine
Identifiers:
SMILES:
COc1ccc2[nH]cc(CCN)c2c1
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
Key Properties
Boiling Point
165-170 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
121.5 °C
CAS Common Chemistry
Density
1.46 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.24599999999995 g/mol | RDKit | |
| 190.110613068 g/mol | RDKit | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.460 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 165-170 °C @ Press: 0.1 Torr | 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 |
| LogP | 1.6777 | RDKit |
| Molar Refractivity | 57.60910000000002 | RDKit |
