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Molecule
5-Methoxy-Α-Methyltryptamine
CAS: 1137-04-8 · C12H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1137-04-8
- Molecular Formula
- C12H16N2O
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
1137-04-8
SMILES
COc1ccc2[nH]cc(CC(C)N)c2c1
InChI Key
OGNJZVNNKBZFRM-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3
Names and Synonyms
- 5-Methoxy-Α-Methyltryptamine Systematic Name
- 1H-Indole-3-ethanamine, 5-methoxy-α-methyl- Synonym
- Indole, 3-(2-aminopropyl)-5-methoxy- Synonym
- 5-Methoxy-α-methyl-1H-indole-3-ethanamine Synonym
- 5-Methoxy-α-methyltryptamine Synonym
- α-Methyl-5-methoxytryptamine Synonym
- α,O-Dimethylserotonin Synonym
- 1-(5-Methoxy-1H-indol-3-yl)propan-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.27299999999997 g/mol | RDKit | |
| 204.273 g/mol | RDKit | |
| 205.281 g/mol | chempirical lib | |
| Canonical SMILES | O(C=1C=CC=2NC=C(C2C1)CC(N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGNJZVNNKBZFRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 5-Methoxy-α-methyltryptamine | 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 | 2.0662 | RDKit |
| 2.18 | chempirical lib | |
| Molar Refractivity | 62.20410000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 204.126263132 g/mol | RDKit |
| Boiling Point | 187-190 °C @ 0.3 Torr | CAS Common Chemistry |
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
120
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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 = 204.27 g/mol. Edit any field — others recompute live.
Related
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