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Molecule
5-Methyltryptamine
CAS: 1821-47-2 · C11H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1821-47-2
- Molecular Formula
- C11H14N2
- Molecular Mass
- 174.25 g/mol
Identifiers
CAS Registry Number
1821-47-2
SMILES
Cc1ccc2[nH]cc(CCN)c2c1
InChI Key
PYOUAIQXJALPKW-UHFFFAOYSA-N
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
Names and Synonyms
- 5-Methyltryptamine Synonym
- 1H-Indole-3-ethanamine, 5-methyl- Synonym
- Indole, 3-(2-aminoethyl)-5-methyl- Synonym
- 5-Methyl-1H-indole-3-ethanamine Synonym
- 5-Methyltryptamine Synonym
- NSC 90805 Synonym
- 2-(5-Methyl-indol-3-yl)ethyl amine Synonym
- 2-(5-Methyl-1H-indol-3-yl)ethanamine Synonym
- 2-(5-Methyl-1H-indol-3-yl)ethylamine Synonym
- 2-(5-Methyl-1H-indol-3-yl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.25 g/mol | CAS Common Chemistry |
| 174.24699999999999 g/mol | RDKit | |
| 174.247 g/mol | RDKit | |
| 175.255 g/mol | chempirical lib | |
| 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 |
| 38.02 Ų | chempirical lib | |
| LogP | 1.97752 | RDKit |
| 1.9775 | RDKit | |
| 2.08 | chempirical lib | |
| Molar Refractivity | 55.79410000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 174.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 174.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2.
