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5-Methoxy-N,N-Dimethyltryptamine
CAS: 1019-45-0 | C13H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1019-45-0
Molecular Formula:
C13H18N2O
Molecular Mass:
218.30 g/mol
Names and Synonyms:
5-Methoxy-N,N-Dimethyltryptamine
1H-Indole-3-ethanamine, 5-methoxy-N,N-dimethyl-
Indole, 3-[2-(dimethylamino)ethyl]-5-methoxy-
5-Methoxy-N,N-dimethyl-1H-indole-3-ethanamine
Bufotenine, O-methyl-
3-(2-Dimethylaminoethyl)-5-methoxyindole
5-Methoxy-N,N-dimethyltryptamine
O-Methylbufotenine
CT 4334
5-Methoxydimethyltryptamine
Methoxybufotenin
Methylbufotenine
N,N-Dimethyl-5-methoxytryptamine
NSC 88624
5-MeO-DMT
[2-(5-Methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
[2-(5-Methoxy-1H-indol-3-yl)ethyl]dimethylamine
Identifiers:
SMILES:
COc1ccc2[nH]cc(CCN(C)C)c2c1
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
Key Properties
Boiling Point
208-210 °C
CAS Common Chemistry
Melting Point
66-67 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 218.30 g/mol | CAS Common Chemistry |
| 218.29999999999995 g/mol | RDKit | |
| 218.141913196 g/mol | RDKit | |
| 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 |
| LogP | 2.2806000000000006 | RDKit |
| Molar Refractivity | 67.10870000000003 | RDKit |
