Back to Search
Molecule
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
Identifiers
CAS Registry Number
66-83-1
SMILES
COc1ccc2[nH]cc(CCN)c2c1.Cl
InChI Key
TXVAYRSEKRMEIF-UHFFFAOYSA-N
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
Names and Synonyms
- Mexamine Synonym
- 1H-Indole-3-ethanamine, 5-methoxy-, hydrochloride (1:1) Synonym
- Indole, 3-(2-aminoethyl)-5-methoxy-, monohydrochloride Synonym
- 1H-Indole-3-ethanamine, 5-methoxy-, monohydrochloride Synonym
- 5-Methoxytryptamine monohydrochloride Synonym
- Mexamine Synonym
- Mexamin Synonym
- 5-Methoxytryptamine chloride Synonym
- 1H-Indole-3-ethanamine 5-methoxy-, hydrochloride (1:1) Synonym
- 2-(5-Methoxy-1H-indol-3-yl)ethylamine hydrochloride Synonym
- 2-(5-Methoxy-1H-indol-3-yl)ethan-1-aminium chloride Synonym
- 2-(5-Methoxy-1H-indol-3-yl)ethanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.71 g/mol | CAS Common Chemistry |
| 226.70699999999997 g/mol | RDKit | |
| 226.707 g/mol | RDKit | |
| 227.712 g/mol | chempirical lib | |
| 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 |
| 47.25 Ų | chempirical lib | |
| LogP | 2.0995000000000004 | RDKit |
| 2.0995 | RDKit | |
| Molar Refractivity | 64.85710000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 226.08729078 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 226.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15ClN2O.
