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Molecule
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
Identifiers
CAS Registry Number
52055-23-9
SMILES
Cl.NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChI Key
IUWVJCIEWSQGHH-UHFFFAOYSA-N
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
Names and Synonyms
- 1H-Indole-3-Ethanamine, 5-(Phenylmethoxy)-, Hydrochloride (1:1) Systematic Name
- 1H-Indole-3-ethanamine, 5-(phenylmethoxy)-, hydrochloride (1:1) Synonym
- 1H-Indole-3-ethanamine, 5-(phenylmethoxy)-, monohydrochloride Synonym
- 5-(Benzyloxy)tryptamine monohydrochloride Synonym
- 5-Benzyloxytryptamine hydrochloride Synonym
- 2-[5-(Benzyloxy)-1H-indol-3-yl]ethan-1-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.81 g/mol | CAS Common Chemistry |
| 302.805 g/mol | RDKit | |
| 303.81 g/mol | chempirical lib | |
| 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 |
| 51.04 Ų | RDKit | |
| 47.25 Ų | chempirical lib | |
| LogP | 3.669900000000002 | RDKit |
| 3.6699 | RDKit | |
| 3.63 | chempirical lib | |
| Molar Refractivity | 89.07910000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| Exact Mass | 302.11859090800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 302.81 g/mol. Edit any field — others recompute live.
