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Molecule
2-Methyltryptamine
CAS: 2731-06-8 · C11H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2731-06-8
- Molecular Formula
- C11H14N2
- Molecular Mass
- 174.25 g/mol
Identifiers
CAS Registry Number
2731-06-8
SMILES
Cc1[nH]c2ccccc2c1CCN
InChI Key
CPVSLHQIPGTMLH-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3
Names and Synonyms
- 2-Methyltryptamine Systematic Name
- 1H-Indole-3-ethanamine, 2-methyl- Synonym
- Indole, 3-(2-aminoethyl)-2-methyl- Synonym
- 2-Methyl-1H-indole-3-ethanamine Synonym
- 2-Methyltryptamine Synonym
- 2-(2-Methyl-1H-indol-3-yl)ethanamine Synonym
- 2-(2-Methyl-1H-indol-3-yl)ethan-1-amine Synonym
- 2-Methylindole-3-ethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.25 g/mol | CAS Common Chemistry |
| 174.24699999999993 g/mol | RDKit | |
| 174.247 g/mol | RDKit | |
| 175.255 g/mol | chempirical lib | |
| Boiling Point | 196-200 °C | CAS Common Chemistry |
| Canonical SMILES | NCCC=1C=2C=CC=CC2NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPVSLHQIPGTMLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | 2-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 | 1.9775199999999997 | 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 |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| 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.
