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Molecule
5-Methoxy-N,N-Diisopropyltryptamine
CAS: 4021-34-5 · C17H26N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4021-34-5
- Molecular Formula
- C17H26N2O
- Molecular Mass
- 274.41 g/mol
Identifiers
CAS Registry Number
4021-34-5
SMILES
COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1
InChI Key
DNBPMBJFRRVTSJ-UHFFFAOYSA-N
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
Names and Synonyms
- 5-Methoxy-N,N-Diisopropyltryptamine Synonym
- 1H-Indole-3-ethanamine, 5-methoxy-N,N-bis(1-methylethyl)- Synonym
- Indole, 3-[2-(diisopropylamino)ethyl]-5-methoxy- Synonym
- 5-Methoxy-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine Synonym
- 5-Methoxy-N,N-diisopropyltryptamine Synonym
- N,N-Diisopropyl-5-methoxytryptamine Synonym
- 3-[2-(Diisopropylamino)ethyl]-5-methoxyindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.41 g/mol | CAS Common Chemistry |
| 274.40799999999996 g/mol | RDKit | |
| 274.408 g/mol | RDKit | |
| 275.416 g/mol | chempirical lib | |
| 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 |
| 28.26 Ų | RDKit | |
| LogP | 3.837800000000003 | RDKit |
| 3.8378 | RDKit | |
| 4.13 | chempirical lib | |
| Molar Refractivity | 85.53270000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| Exact Mass | 274.204513452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 274.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26N2O.
