compound 48/80

Ligand id: 5531

Name: compound 48/80

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 16
Topological polar surface area 63.78
Molecular weight 519.35
XLogP 5.09
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[4-methoxy-3,5-bis[[2-methoxy-5-(2-methylaminoethyl)phenyl]methyl]phenyl]-N-methylethanamine
Database Links
CAS Registry No. 94724-12-6 (source: Scifinder)
ChEBI CHEBI:75295
GtoPdb PubChem SID 178102173
PubChem CID 2855
Search Google for chemical match using the InChIKey DXEVTBAWIGXNAW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DXEVTBAWIGXNAW
Search UniChem for chemical match using the InChIKey DXEVTBAWIGXNAW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DXEVTBAWIGXNAW
Wikipedia Compound_48/80
Comments
Compound 48/80 is used experimentally to induce mast cell degranulation and histamine release [4]. It is an oligomeric mixture of condensation products of N-methyl-p-methoxyphenethylamine and formaldehyde. The trimer is the most abundant oligomer of the mixture. It is most commonly used as the trichloride salt.