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Molecule
5-(Benzyloxy)Tryptamine
CAS: 20776-45-8 · C17H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20776-45-8
- Molecular Formula
- C17H18N2O
- Molecular Mass
- 266.34 g/mol
Identifiers
CAS Registry Number
20776-45-8
SMILES
NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChI Key
WKPDXBXNJWWWGQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H18N2O/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
Names and Synonyms
- 5-(Benzyloxy)Tryptamine Synonym
- 1H-Indole-3-ethanamine, 5-(phenylmethoxy)- Synonym
- Indole, 3-(2-aminoethyl)-5-(benzyloxy)- Synonym
- 5-(Phenylmethoxy)-1H-indole-3-ethanamine Synonym
- Ba 2810 Synonym
- 5-(Benzyloxy)tryptamine Synonym
- O-Benzylserotonin Synonym
- 5-Benzyloxy-1H-indole-3-ethanamine Synonym
- 2-[5-(Benzyloxy)-1H-indol-3-yl]ethan-1-amine Synonym
- 2-(5-Phenylmethoxy-1H-indol-3-yl)ethanamine Synonym
- 2-(5-Benzyloxy-1H-indol-3-yl)-ethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.34 g/mol | CAS Common Chemistry |
| 266.344 g/mol | RDKit | |
| 267.352 g/mol | chempirical lib | |
| Canonical SMILES | O(C=1C=CC=2NC=C(C2C1)CCN)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N2O/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 | CAS Common Chemistry |
| InChI Key | InChIKey=WKPDXBXNJWWWGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248-250 °C | CAS Common Chemistry |
| Name | 5-(Benzyloxy)tryptamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 3.2481000000000018 | RDKit |
| 3.2481 | RDKit | |
| Molar Refractivity | 81.83110000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| Exact Mass | 266.141913196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 266.34 g/mol. Edit any field — others recompute live.
