2C-B   Click here for help

GtoPdb Ligand ID: 13549

Synonyms: BDMPEA
Compound class: Synthetic organic
Comment: 2C-B is a synthetic 5-HT2A receptor (partial) agonist [1-2]. It has been used recreationally as a psychedelic drug.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 44.48
Molecular weight 260.13
XLogP 1.28
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES COC1=C(CCN)C=C(C(=C1)Br)OC
Isomeric SMILES BrC1=CC(=C(C=C1OC)CCN)OC
InChI InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
InChI Key YMHOBZXQZVXHBM-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
Synonyms Click here for help
BDMPEA
Database Links Click here for help
BindingDB Ligand 50005267
CAS Registry No. 66142-81-2 (source: PubChem)
ChEBI CHEBI:189669
ChEMBL Ligand CHEMBL292821
DrugBank Ligand DB01537
GtoPdb PubChem SID 500839959
PubChem CID 98527
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UniChem Compound Search for chemical match using the InChIKey YMHOBZXQZVXHBM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YMHOBZXQZVXHBM-UHFFFAOYSA-N