1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol

C19H19BrN2O2S — CID 23647944

IUPAC1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol
SMILESOC(CNCc1ccccc1OCc1cccnc1)c1cc(Br)cs1
InChIInChI=1S/C19H19BrN2O2S/c20-16-8-19(25-13-16)17(23)11-22-10-15-5-1-2-6-18(15)24-12-14-4-3-7-21-9-14/h1-9,13,17,22-23H,10-12H2
InChIKeyZAXUDCRARHWQBN-UHFFFAOYSA-N
MW419.34 g/mol
LogP4.31
Rot. Bonds8

About 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol

1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol (PubChem CID 23647944) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol
PubChem CID23647944
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol
SMILESOC(CNCc1ccccc1OCc1cccnc1)c1cc(Br)cs1
InChIInChI=1S/C19H19BrN2O2S/c20-16-8-19(25-13-16)17(23)11-22-10-15-5-1-2-6-18(15)24-12-14-4-3-7-21-9-14/h1-9,13,17,22-23H,10-12H2
InChIKeyZAXUDCRARHWQBN-UHFFFAOYSA-N
XLogP4.31
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol?
The IUPAC name of 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol (CID 23647944) is 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol is OC(CNCc1ccccc1OCc1cccnc1)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol?
The InChIKey is ZAXUDCRARHWQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c20-16-8-19(25-13-16)17(23)11-22-10-15-5-1-2-6-18(15)24-12-14-4-3-7-21-9-14/h1-9,13,17,22-23H,10-12H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol?
1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol has a molecular weight of 419.34 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol is sourced from PubChem (CID 23647944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).