1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine

C15H17Br2NOS — CID 43788874

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
SMILESCOc1ccc(C(C)NC(C)c2sccc2Br)cc1Br
InChIInChI=1S/C15H17Br2NOS/c1-9(11-4-5-14(19-3)13(17)8-11)18-10(2)15-12(16)6-7-20-15/h4-10,18H,1-3H3
InChIKeyLPDKCRLIJJSQRT-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.69
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine (PubChem CID 43788874) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
PubChem CID43788874
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
SMILESCOc1ccc(C(C)NC(C)c2sccc2Br)cc1Br
InChIInChI=1S/C15H17Br2NOS/c1-9(11-4-5-14(19-3)13(17)8-11)18-10(2)15-12(16)6-7-20-15/h4-10,18H,1-3H3
InChIKeyLPDKCRLIJJSQRT-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43786855
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81399004
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
1-(3-bromo-4-methoxyphenyl)-N-[1-(4-bromothiophen-2-yl)ethyl]ethanamine
CID 107354175
(1R)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 81397385
N-[1-(3-bromothiophen-2-yl)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 43766775
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350501
N-[1-(3-bromothiophen-2-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 54863047
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 43734036
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 104827887
N-[1-(3-bromo-4-methoxyphenyl)ethyl]but-3-yn-2-amine
CID 114415474
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine (CID 43788874) is 1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine is COc1ccc(C(C)NC(C)c2sccc2Br)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine?
The InChIKey is LPDKCRLIJJSQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-9(11-4-5-14(19-3)13(17)8-11)18-10(2)15-12(16)6-7-20-15/h4-10,18H,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine has a molecular weight of 419.18 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine is sourced from PubChem (CID 43788874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).