2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine

C17H22BrNOS — CID 63458594

IUPAC2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine
SMILESCCC(C)(C)c1ccc(OC(CN)c2cc(Br)cs2)cc1
InChIInChI=1S/C17H22BrNOS/c1-4-17(2,3)12-5-7-14(8-6-12)20-15(10-19)16-9-13(18)11-21-16/h5-9,11,15H,4,10,19H2,1-3H3
InChIKeyNEOKKZYXLGRIQY-UHFFFAOYSA-N
MW368.34 g/mol
LogP5.28
Rot. Bonds6

About 2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine

2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine (PubChem CID 63458594) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine
PubChem CID63458594
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC Name2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine
SMILESCCC(C)(C)c1ccc(OC(CN)c2cc(Br)cs2)cc1
InChIInChI=1S/C17H22BrNOS/c1-4-17(2,3)12-5-7-14(8-6-12)20-15(10-19)16-9-13(18)11-21-16/h5-9,11,15H,4,10,19H2,1-3H3
InChIKeyNEOKKZYXLGRIQY-UHFFFAOYSA-N
XLogP5.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.34
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine (CID 63458594) is 2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine is CCC(C)(C)c1ccc(OC(CN)c2cc(Br)cs2)cc1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine?
The InChIKey is NEOKKZYXLGRIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-4-17(2,3)12-5-7-14(8-6-12)20-15(10-19)16-9-13(18)11-21-16/h5-9,11,15H,4,10,19H2,1-3H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine?
2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine has a molecular weight of 368.34 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine is sourced from PubChem (CID 63458594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).