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Mexamine
CAS: 66-83-1 | C11H15ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66-83-1
Molecular Formula:
C11H15ClN2O
Molecular Mass:
226.71 g/mol
Names and Synonyms:
Mexamine
1H-Indole-3-ethanamine, 5-methoxy-, hydrochloride (1:1)
Indole, 3-(2-aminoethyl)-5-methoxy-, monohydrochloride
1H-Indole-3-ethanamine, 5-methoxy-, monohydrochloride
5-Methoxytryptamine monohydrochloride
Mexamine
Mexamin
5-Methoxytryptamine chloride
1H-Indole-3-ethanamine 5-methoxy-, hydrochloride (1:1)
2-(5-Methoxy-1H-indol-3-yl)ethylamine hydrochloride
2-(5-Methoxy-1H-indol-3-yl)ethan-1-aminium chloride
2-(5-Methoxy-1H-indol-3-yl)ethanamine hydrochloride
Identifiers:
SMILES:
COc1ccc2[nH]cc(CCN)c2c1.Cl
InChI:
InChI=1S/C11H14N2O.ClH/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;1H
Key Properties
Melting Point
239-240 °C
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 | 226.71 g/mol | CAS Common Chemistry |
| 226.70699999999997 g/mol | RDKit | |
| 226.08729078 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C=1C=CC=2NC=C(C2C1)CCN)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=TXVAYRSEKRMEIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239-240 °C | CAS Common Chemistry |
| Name | Mexamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.0995000000000004 | RDKit |
| Molar Refractivity | 64.85710000000002 | RDKit |
