chempirical

Melatonin

C13H16N2O2CAS 73-31-4232.28 g/mol

Open in Covalent MOL file
OHNNHO
Ether

Properties

Molecular formula
C13H16N2O2
Molar mass
232.28 g/mol
Exact mass
232.1212 Da
Density
1.27 g/mL
Melting point
117 °C
Water solubility
2 g/L (20 °C)
logP
2.70Crippen estimate
Polar surface area
57.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Hazards

Not classified as hazardous under GHS by 144 ECHA notifiers. Aggregated from 144 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
73-31-4
SMILES
COc1ccc2[nH]cc(CCN=C(C)O)c2c1
InChIKey
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)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

16 names · show all
  • 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
  • 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

Work with Melatonin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Melatonin8041-44-9

Similar compounds

N-Acetylserotonin1210-83-970 % similar Agomelatine138112-76-265 % similar 5-Methoxytryptophol712-09-460 % similar 5-Methoxyindoleacetic acid3471-31-657 % similar 5-Methoxytryptamine608-07-157 % similar 5-Methoxy-N,N-dimethyltryptamine1019-45-054 % similar Mexamine66-83-153 % similar 5-Methoxy-N,N-dimethyl-1H-indole-3-methanamine16620-52-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Aminoglutethimide125-84-8 1,1-Dimethylethyl 5-amino-1H-indole-1-carboxylate166104-20-7 1-Boc-6-aminoindole219508-62-0 3-[[2-(Acetyloxy)ethyl]phenylamino]propanenitrile22031-33-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia