General Information of the Compound
Compound ID
CP0045155
Compound Name
2,5-dimethoxy-4-bromophenethylamine
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Synonyms
2,5-Dimethoxy-4-bromophenethylamine
2,5-dimethoxy-4-bromophenethylamine
2-(4-Bromo-2,5-dimethoxyphenyl)ethanamine
2-(4-Bromo-2,5-dimethoxyphenyl)ethylamine
2-CB
2C-B
4-Bromo-2,5-dimethoxyphenethylamine
4-Bromo-2,5-dimethoxyphenylethylamine
66142-81-2
BDMPEA
Benzeneethanamine, 4-bromo-2,5-dimethoxy-
CHEBI:189669
CHEMBL292821
DEA No. 7392
Eros [Street Name]
NCGC00168259-02
Nexus
Nexus (pharmaceutical)
Nexus [Street Name]
Spectrum [Street Name]
Toonies [Street Name]dd
UNII-V77772N32H
V77772N32H
Venus [Street Name]
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Structure
Formula
C10H14BrNO2
Molecular Weight
260.131
Canonical SMILES
COc1cc(CCN)c(OC)cc1Br
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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
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InChIKey
YMHOBZXQZVXHBM-UHFFFAOYSA-N
CAS
66142-81-2
Physicochemical Property
logP
1.9675
Rotatable Bonds
4
Heavy Atom Count
14
Polar Areas
44.48
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
14

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 98527
SID: 15268926
ChEMBL ID
CHEMBL292821
DrugBank ID
DB01537
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01492, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
Ki = 16 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.88 nM
Protein ID: PT01480, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000085 J1 Mus musculus (Mouse)  1
1
Ki = 36 nM
   TI
   LI
   LO
   TS
CL000398 A-9 Mus musculus (Mouse)  1
1
Ki = 190 nM
   TI
   LI
   LO
   TS
Protein ID: PT04763, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 7190 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2,5-dimethoxy-4-bromophenethylamine )
Drug Name 2,5-dimethoxy-4-bromophenethylamine
Target(s)
5-HT 2A receptor (HTR2A)
Inhibitor