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Melatonin
CAS: 73-31-4 | C13H16N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
73-31-4
Molecular Formula:
C13H16N2O2
Molecular Mass:
232.28 g/mol
Names and Synonyms:
Melatonin
Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-
Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]-
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide
N-Acetyl-5-methoxytryptamine
Melatonin
Melatonine
5-Methoxy-N-acetyltryptamine
N-[2-(5-Methoxyindol-3-yl)ethyl]acetamide
Regulin
Melovine
Circadin
Melatol
NSC 113928
NSC 56423
3-(2-Acetamidoethyl)-5-methoxyindole
Melaxen
Slenyto
Identifiers:
SMILES:
COc1ccc2[nH]cc(CCN=C(C)O)c2c1
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)
Key Properties
Melting Point
117 °C
CAS Common Chemistry
Density
1.27 g/cm³
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 | 232.28 g/mol | CAS Common Chemistry |
| 232.28299999999996 g/mol | RDKit | |
| 232.121177752 g/mol | RDKit | |
| 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 |
| LogP | 2.6954000000000002 | RDKit |
| Molar Refractivity | 69.15950000000002 | RDKit |
