Molecule

3-Iodothyronamine

AlkaPlorer ID: AK081205

Synonym: '4-4-(2-aminoethyl)-2-iodophenoxyphenol', '4-4-(2-Aminoethyl)-2-iodphenoxyphenol', '4-(4-(2-amoethinyl)-2-iodophenoxy)phenol'

IUPAC Name: 4-[4-(2-aminoethyl)-2-iodophenoxy]phenol

SMILES: NCCC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1

InChI: InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2

InChIKey: XIINYOJWNGOUPF-UHFFFAOYSA-N

PubChem CID: 9950514

CAS: 712349-95-6

NPASS: NPC318357

COCONUT: CNP0084178

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota

Molecule Weight: 355.17499999999995

TPSA？: 55.48

MolLogP？: 3.290300000000001

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HepG2	EC50	840.0	nM	10.1021/acs.jmedchem.6b01092
Homo sapiens	Trace amine-associated receptor 1	EC50	225.0	nM	10.1021/acsmedchemlett.1c00527
Homo sapiens	Trace amine-associated receptor 1	EC50	1510.0	nM	10.1016/j.bmc.2011.10.007
Homo sapiens	Trace amine-associated receptor 1	EC50	1690.0	nM	10.1016/j.ejmech.2016.10.058
Homo sapiens	Trace amine-associated receptor 1	Emax	105.0	%	10.1021/acsmedchemlett.1c00527
Homo sapiens	Trace amine-associated receptor 1	FC	16.0	None	10.1039/C5MD00490J
Homo sapiens	Trace amine-associated receptor 5	EC50	4400.0	nM	10.1039/C5MD00490J
Mus musculus	Trace amine-associated receptor 1	EC50	112.0	nM	10.1039/C5MD00490J
Mus musculus	Trace amine-associated receptor 1	EC50	189.0	nM	10.1021/acs.jmedchem.5b00526
Mus musculus	Trace amine-associated receptor 1	EC50	189.0	nM	10.1021/acs.jmedchem.6b01092
Mus musculus	Trace amine-associated receptor 5	FC	2.0	None	10.1039/C5MD00490J
Rattus norvegicus	Heart	IC50	27000.0	nM	10.1021/acs.jmedchem.5b00526
Rattus norvegicus	Trace amine-associated receptor 1	EC50	22.4	nM	10.1016/j.bmc.2011.10.007
None	Unchecked	IC50	27500.0	nM	10.1016/j.ejmech.2020.112779

AKRT ID	Reaction	Reaction Link ID
AKRT018380	NCCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1>>NCCc1ccc(Oc2ccc(O)cc2)c(I)c1	RXN-12052
AKRT018427	NCCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1>>NCCc1ccc(Oc2ccc(O)cc2)c(I)c1	RXN-12047
AKRT018428	NCCc1ccc(Oc2ccc(O)cc2)c(I)c1>>NCCc1ccc(Oc2ccc(O)cc2)cc1	RXN-12049