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Molecule
Melatonin
CAS: 73-31-4 · C13H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73-31-4
- Molecular Formula
- C13H16N2O2
- Molecular Mass
- 232.28 g/mol
Identifiers
CAS Registry Number
73-31-4
SMILES
COc1ccc2[nH]cc(CCN=C(C)O)c2c1
InChI Key
DRLFMBDRBRZALE-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Names and Synonyms
- Melatonin Common Name
- Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- Synonym
- Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]- Synonym
- N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide Synonym
- N-Acetyl-5-methoxytryptamine Synonym
- Melatonin Synonym
- Melatonine Synonym
- 5-Methoxy-N-acetyltryptamine Synonym
- N-[2-(5-Methoxyindol-3-yl)ethyl]acetamide Synonym
- Regulin Synonym
- Melovine Synonym
- Circadin Synonym
- Melatol Synonym
- NSC 113928 Synonym
- NSC 56423 Synonym
- 3-(2-Acetamidoethyl)-5-methoxyindole Synonym
- Melaxen Synonym
- Slenyto Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.28 g/mol | CAS Common Chemistry |
| 232.28299999999996 g/mol | RDKit | |
| 232.283 g/mol | RDKit | |
| 233.291 g/mol | chempirical lib | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.269 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Melatonin | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCC1=CNC=2C=CC(OC)=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=DRLFMBDRBRZALE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | Melatonin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 53.82 Ų | chempirical lib | |
| LogP | 2.6954000000000002 | RDKit |
| 2.6954 | RDKit | |
| Molar Refractivity | 69.15950000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 232.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 232.28 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16N2O2.
