Back to Search
1H-Indole-3-Ethanamine, 5-(Phenylmethoxy)-, Hydrochloride (1:1)
CAS: 52055-23-9 | C17H19ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52055-23-9
Molecular Formula:
C17H19ClN2O
Molecular Mass:
302.81 g/mol
Names and Synonyms:
1H-Indole-3-Ethanamine, 5-(Phenylmethoxy)-, Hydrochloride (1:1)
1H-Indole-3-ethanamine, 5-(phenylmethoxy)-, hydrochloride (1:1)
1H-Indole-3-ethanamine, 5-(phenylmethoxy)-, monohydrochloride
5-(Benzyloxy)tryptamine monohydrochloride
5-Benzyloxytryptamine hydrochloride
2-[5-(Benzyloxy)-1H-indol-3-yl]ethan-1-amine hydrochloride
Identifiers:
SMILES:
Cl.NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChI:
InChI=1S/C17H18N2O.ClH/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13;/h1-7,10-11,19H,8-9,12,18H2;1H
Key Properties
Melting Point
265 °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 | 302.81 g/mol | CAS Common Chemistry |
| 302.805 g/mol | RDKit | |
| 302.11859090800004 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C=1C=CC=2NC=C(C2C1)CCN)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N2O.ClH/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13;/h1-7,10-11,19H,8-9,12,18H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IUWVJCIEWSQGHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265 °C | CAS Common Chemistry |
| Name | 1H-Indole-3-ethanamine, 5-(phenylmethoxy)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.040000000000006 Ų | RDKit |
| LogP | 3.669900000000002 | RDKit |
| Molar Refractivity | 89.07910000000004 | RDKit |
