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Molecule record

histamine

C5H9N3

111.15 g/mol

2D structure for histamine

Molecular properties

Formula
C5H9N3
Molar mass
111.15 g·mol−1
Exact mass
111.0796 Da
3
2
2
54.70 Ų
-0.7 (PubChem computed XLogP3-AA descriptor)
CAS
51-45-6
PubChem CID
774

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

Amine
Aromatic ring

Physical properties

PropertyValueConditionsSource
Logp-0.7PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1H-Imidazole-4-ethanamine
  • 2-(1H-imidazol-5-yl)ethanamine
  • 2-(3H-imidazol-4-yl)ethanamine
  • 2-(4-Imidazolyl)ethylamine
  • 4-(2-Aminoethyl)-1H-imidazole
  • 4-Imidazoleethylamine
  • 5-Imidazoleethylamine
  • 51-45-6
Show all 23 synonyms
  • 820484N8I3
  • CHEBI:18295
  • DTXCID103125
  • DTXSID4023125
  • Eramin
  • Ergamine
  • Ergotidine
  • Free histamine
  • Imidazole, 4-(2-aminoethyl)-
  • Imidazole-4-ethylamine
  • NSC-33792
  • Theramine
  • beta-Aminoethylglyoxaline
  • beta-Aminoethylimidazole
  • beta-Imidazolyl-4-ethylamine

Structure identifiers

Canonical SMILES
C1=C(NC=N1)CCN
Isomeric SMILES
C1=C(NC=N1)CCN
InChI
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
InChIKey
NTYJJOPFIAHURM-UHFFFAOYSA-N
PubChem CID
774

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

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 histamine; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for histamine; 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