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Molecule record

Melatonin

C13H16N2O2

232.28 g/mol

2D structure for Melatonin

Molecular properties

Formula
C13H16N2O2
Molar mass
232.28 g·mol−1
Exact mass
232.1212 Da
7
2
2
54.10 Ų
0.8 (PubChem computed XLogP3-AA descriptor)
CAS
73-31-4
PubChem CID
896

Interactions

Polarity
Often polar; exact polarity depends on size, substitution, and ionization state.
Acid-base behavior
Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
Intermolecular forces
Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.

Functional groups

Alkene
Amide
Amine
Aromatic ring
Phenol

Physical properties

PropertyValueConditionsSource
Logp0.8PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 5-Methoxy-N-acetyltryptamine
  • 5-methoxy n-acetyl-tryptamine
  • 73-31-4
  • Acetamide, N-(2-(5-methoxyindol-3-yl)ethyl)-
  • Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-
  • Circadin
  • DTXSID1022421
  • JL5DK93RCL
Show all 19 synonyms
  • Melapure
  • Melatol
  • Melatonine
  • Melovine
  • N-Acetyl-5-methoxytryptamine
  • N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide
  • N-[2-(5-methoxyindol-3-yl)ethyl]acetamide
  • N-acetyl-5-methoxy-tryptamine
  • NSC 113928
  • NSC-113928
  • NSC-56423

Structure identifiers

Canonical SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Isomeric SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
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)
InChIKey
DRLFMBDRBRZALE-UHFFFAOYSA-N
PubChem CID
896

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

3350 cm−1broad O-H (simulated)
1660 cm−1amide C=O (simulated)
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for Melatonin; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for Melatonin; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record