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Molecule
N-Acetylserotonin
CAS: 1210-83-9 · C12H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1210-83-9
- Molecular Formula
- C12H14N2O2
- Molecular Mass
- 218.26 g/mol
Identifiers
CAS Registry Number
1210-83-9
SMILES
CC(O)=NCCc1c[nH]c2ccc(O)cc12
InChI Key
MVAWJSIDNICKHF-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
Names and Synonyms
- N-Acetylserotonin Synonym
- Acetamide, N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]- Synonym
- Acetamide, N-[2-(5-hydroxyindol-3-yl)ethyl]- Synonym
- N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]acetamide Synonym
- N-Acetylserotonin Synonym
- N-Acetyl-5-hydroxytryptamine Synonym
- Serotonin, N-acetyl- Synonym
- 5-Hydroxy-N-acetyltryptamine Synonym
- 5-Hydroxymelatonin Synonym
- N-Acetyl-2-(5-hydroxyindol-3-yl)ethylamine Synonym
- Normelatonin Synonym
- O-Demethylmelatonin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.26 g/mol | CAS Common Chemistry |
| 218.256 g/mol | RDKit | |
| 219.264 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Acetylserotonin | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCC1=CNC=2C=CC(O)=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=MVAWJSIDNICKHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | N-Acetylserotonin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.61 Ų | RDKit |
| 64.82 Ų | chempirical lib | |
| LogP | 2.3924000000000003 | RDKit |
| 2.3924 | RDKit | |
| Molar Refractivity | 64.27230000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 218.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 218.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14N2O2.
