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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
Names and Synonyms:
5-Methoxy-Α-Methyltryptamine
1H-Indole-3-ethanamine, 5-methoxy-α-methyl-
Indole, 3-(2-aminopropyl)-5-methoxy-
5-Methoxy-α-methyl-1H-indole-3-ethanamine
5-Methoxy-α-methyltryptamine
α-Methyl-5-methoxytryptamine
α,O-Dimethylserotonin
1-(5-Methoxy-1H-indol-3-yl)propan-2-amine
Identifiers:
SMILES:
COc1ccc2[nH]cc(CC(C)N)c2c1
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
Key Properties
Boiling Point
187-190 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
102 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.27299999999997 g/mol | RDKit | |
| 204.126263132 g/mol | RDKit | |
| Boiling Point | 187-190 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.0662 | RDKit |
| Molar Refractivity | 62.20410000000003 | RDKit |
