N-ethylhistamine   Click here for help

GtoPdb Ligand ID: 1271

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 43.84
Molecular weight 139.11
XLogP 0.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCc1ncn(c1)CC
Isomeric SMILES NCCc1ncn(c1)CC
InChI InChI=1S/C7H13N3/c1-2-10-5-7(3-4-8)9-6-10/h5-6H,2-4,8H2,1H3
InChI Key LIXGKSRWGHVUHT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(1-ethylimidazol-4-yl)ethanamine
Database Links Click here for help
CAS Registry No. 479408-49-6 (source: Scifinder)
ChEMBL Ligand CHEMBL46296
GtoPdb PubChem SID 135650396
PubChem CID 44292270
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