Melatonin

C13H16N2O2CAS 8041-44-9232.28 g/mol

Open in Covalent MOL file
ONHHNO
AmideEther

Properties

Molecular formula
C13H16N2O2
Molar mass
232.28 g/mol
Exact mass
232.1212 Da
Melting point
116–118 °C
Water solubility
2 g/L (20 °C)
logP
1.86Crippen estimate
Polar surface area
54.1 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
8041-44-9
SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
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.

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.

Melatonin73-31-4

Similar compounds

5-Methoxyindoleacetic acid3471-31-657 % similar 5-Methoxytryptamine608-07-157 % similar 5-Methoxytryptophol712-09-457 % 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 2-(5-Methoxy-1H-indol-3-yl)acetonitrile2436-17-151 % similar 5-Methoxy-N,N-diisopropyltryptamine4021-34-551 % 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

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