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5-Methyltryptamine
CAS: 1821-47-2 | C11H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1821-47-2
Molecular Formula:
C11H14N2
Molecular Mass:
174.25 g/mol
Names and Synonyms:
5-Methyltryptamine
1H-Indole-3-ethanamine, 5-methyl-
Indole, 3-(2-aminoethyl)-5-methyl-
5-Methyl-1H-indole-3-ethanamine
5-Methyltryptamine
NSC 90805
2-(5-Methyl-indol-3-yl)ethyl amine
2-(5-Methyl-1H-indol-3-yl)ethanamine
2-(5-Methyl-1H-indol-3-yl)ethylamine
2-(5-Methyl-1H-indol-3-yl)ethan-1-amine
Identifiers:
SMILES:
Cc1ccc2[nH]cc(CCN)c2c1
InChI:
InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Key Properties
Melting Point
95 °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 | 174.25 g/mol | CAS Common Chemistry |
| 174.24699999999999 g/mol | RDKit | |
| 174.115698448 g/mol | RDKit | |
| Canonical SMILES | NCCC1=CNC=2C=CC(=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYOUAIQXJALPKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 5-Methyltryptamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.81 Ų | RDKit |
| LogP | 1.97752 | RDKit |
| Molar Refractivity | 55.79410000000002 | RDKit |
