2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine

C13H12Br3NOS — CID 107739418

IUPAC2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
SMILESNCCc1cc(Br)c(OCc2sccc2Br)c(Br)c1
InChIInChI=1S/C13H12Br3NOS/c14-9-2-4-19-12(9)7-18-13-10(15)5-8(1-3-17)6-11(13)16/h2,4-6H,1,3,7,17H2
InChIKeyHFZHFOGCKIAFSI-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.12
Rot. Bonds5

About 2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine

2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine (PubChem CID 107739418) has the molecular formula C13H12Br3NOS and a molecular weight of 470.02 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
PubChem CID107739418
Molecular FormulaC13H12Br3NOS
Molecular Weight470.02 g/mol
Exact Mass466.82
IUPAC Name2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
SMILESNCCc1cc(Br)c(OCc2sccc2Br)c(Br)c1
InChIInChI=1S/C13H12Br3NOS/c14-9-2-4-19-12(9)7-18-13-10(15)5-8(1-3-17)6-11(13)16/h2,4-6H,1,3,7,17H2
InChIKeyHFZHFOGCKIAFSI-UHFFFAOYSA-N
XLogP5.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]ethanamine
CID 107739438
2-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]ethanamine
CID 107739555
2-[3,5-dibromo-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 107739564
2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739433
2-[3,5-dibromo-4-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739499
4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739632
[2-[(3-bromothiophen-2-yl)methoxy]-5-chloro-3-methoxyphenyl]methanamine
CID 104664127
4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid
CID 79887626
3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739569
2-[3,5-dibromo-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 107739575
(1S)-1-[2-[(3-bromothiophen-2-yl)methoxy]-5-chlorophenyl]ethanamine
CID 63366655
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetamide
CID 107739480

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine?
The IUPAC name of 2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine (CID 107739418) is 2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for 2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine is NCCc1cc(Br)c(OCc2sccc2Br)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine?
The InChIKey is HFZHFOGCKIAFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br3NOS/c14-9-2-4-19-12(9)7-18-13-10(15)5-8(1-3-17)6-11(13)16/h2,4-6H,1,3,7,17H2.
What are the key properties of 2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine?
2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine has a molecular weight of 470.02 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 107739418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).