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N,N-Diisopropyl-4-Hydroxytryptamine
CAS: 132328-45-1 | C16H24N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132328-45-1
Molecular Formula:
C16H24N2O
Molecular Mass:
260.38 g/mol
Names and Synonyms:
N,N-Diisopropyl-4-Hydroxytryptamine
1H-Indol-4-ol, 3-[2-[bis(1-methylethyl)amino]ethyl]-
3-[2-[Bis(1-methylethyl)amino]ethyl]-1H-indol-4-ol
N,N-Diisopropyl-4-hydroxytryptamine
4-Hydroxy-N,N-diisopropyltryptamine
Identifiers:
SMILES:
CC(C)N(CCc1c[nH]c2cccc(O)c12)C(C)C
InChI:
InChI=1S/C16H24N2O/c1-11(2)18(12(3)4)9-8-13-10-17-14-6-5-7-15(19)16(13)14/h5-7,10-12,17,19H,8-9H2,1-4H3
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 | 260.38 g/mol | CAS Common Chemistry |
| 260.38100000000003 g/mol | RDKit | |
| 260.188863388 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC=2NC=C(C12)CCN(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2O/c1-11(2)18(12(3)4)9-8-13-10-17-14-6-5-7-15(19)16(13)14/h5-7,10-12,17,19H,8-9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBRYKXCBGISXQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Diisopropyl-4-hydroxytryptamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.260000000000005 Ų | RDKit |
| LogP | 3.5348000000000015 | RDKit |
| Molar Refractivity | 80.64550000000004 | RDKit |
