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Molecule
5-Methoxy-N,N-Dimethyltryptamine
CAS: 1019-45-0 · C13H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1019-45-0
- Molecular Formula
- C13H18N2O
- Molecular Mass
- 218.30 g/mol
Identifiers
CAS Registry Number
1019-45-0
SMILES
COc1ccc2[nH]cc(CCN(C)C)c2c1
InChI Key
ZSTKHSQDNIGFLM-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
Names and Synonyms
- 5-Methoxy-N,N-Dimethyltryptamine Systematic Name
- 1H-Indole-3-ethanamine, 5-methoxy-N,N-dimethyl- Synonym
- Indole, 3-[2-(dimethylamino)ethyl]-5-methoxy- Synonym
- 5-Methoxy-N,N-dimethyl-1H-indole-3-ethanamine Synonym
- Bufotenine, O-methyl- Synonym
- 3-(2-Dimethylaminoethyl)-5-methoxyindole Synonym
- 5-Methoxy-N,N-dimethyltryptamine Synonym
- O-Methylbufotenine Synonym
- CT 4334 Synonym
- 5-Methoxydimethyltryptamine Synonym
- Methoxybufotenin Synonym
- Methylbufotenine Synonym
- N,N-Dimethyl-5-methoxytryptamine Synonym
- NSC 88624 Synonym
- 5-MeO-DMT Synonym
- [2-(5-Methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine Synonym
- [2-(5-Methoxy-1H-indol-3-yl)ethyl]dimethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.29999999999995 g/mol | RDKit | |
| 218.3 g/mol | RDKit | |
| 219.308 g/mol | chempirical lib | |
| Boiling Point | 208-210 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=2NC=C(C2C1)CCN(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-67 °C | CAS Common Chemistry |
| Name | 5-Methoxy-N,N-dimethyltryptamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.259999999999998 Ų | RDKit |
| 28.26 Ų | RDKit | |
| LogP | 2.2806000000000006 | RDKit |
| 2.2806 | RDKit | |
| Molar Refractivity | 67.10870000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| Exact Mass | 218.141913196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 218.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O.
