General Information of the Compound
Compound ID
CP0057042
Compound Name
(R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine
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Synonyms
(2R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine
(R)-1-(4-Iodo-2,5-dimethoxyphenyl)propan-2-amine
(R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine
(R)-2-(4-Iodo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine
(R)-2-(4-iodo-2,5-dimethoxyphenyl)-1-methylethylamine
(R)-DOI
(r)-1-(2,5-dimethoxy-4-iodophenyl)-2-aminopropane
82864-06-0
AJ-36945
BDBM50133231
Benzeneethanamine, 4-iodo-2,5-dimethoxy-alpha-methyl-, (alphaR)-
CCG-204569
CHEMBL134519
GTPL157
Lopac0_000478
NCGC00162167-01
PDSP1_001388
PDSP2_001372
R-DOI
SCHEMBL713061
UNII-OOM10GW9UE
ZINC2516053
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Structure
Formula
C11H16INO2
Molecular Weight
321.158
Canonical SMILES
COc1cc(C[C@@H](C)N)c(OC)cc1I
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InChI
InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1
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InChIKey
BGMZUEKZENQUJY-SSDOTTSWSA-N
Physicochemical Property
logP
2.1981
Rotatable Bonds
4
Heavy Atom Count
15
Polar Areas
44.48
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
15

"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: 9840090
SID: 16792667
ChEMBL ID
CHEMBL134519
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3843 nM
2 Ki = 0.65 nM
Protein ID: PT01492, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000238 A7r5 Rattus norvegicus (Rat)  1
1
EC50 = 17.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.65 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 6.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 2.2 nM
   TI
   LI
   LO
   TS
2
Ki = 18 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 18 nM
Protein ID: PT01480, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
EC50 = 30.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 4 nM
Clinical Information about the Compound
Drug 1 ( (R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine )
Drug Name (R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine
Target(s)
5-HT 2A receptor (HTR2A)
Inhibitor