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5-Methoxy-N,N-Diisopropyltryptamine
CAS: 4021-34-5 | C17H26N2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4021-34-5
Molecular Formula:
C17H26N2O
Molecular Mass:
274.41 g/mol
Names and Synonyms:
5-Methoxy-N,N-Diisopropyltryptamine
1H-Indole-3-ethanamine, 5-methoxy-N,N-bis(1-methylethyl)-
Indole, 3-[2-(diisopropylamino)ethyl]-5-methoxy-
5-Methoxy-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine
5-Methoxy-N,N-diisopropyltryptamine
N,N-Diisopropyl-5-methoxytryptamine
3-[2-(Diisopropylamino)ethyl]-5-methoxyindole
Identifiers:
SMILES:
COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1
InChI:
InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3
Key Properties
Melting Point
181-186 °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 |
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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 | 274.41 g/mol | CAS Common Chemistry |
| 274.40799999999996 g/mol | RDKit | |
| 274.204513452 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=2NC=C(C2C1)CCN(C(C)C)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNBPMBJFRRVTSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-186 °C | CAS Common Chemistry |
| Name | 5-Methoxy-N,N-diisopropyltryptamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.259999999999998 Ų | RDKit |
| LogP | 3.837800000000003 | RDKit |
| Molar Refractivity | 85.53270000000006 | RDKit |
