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

C19H19BrN2O2S — CID 23647945

IUPAC1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol
SMILESOC(CNCc1ccccc1OCc1ccncc1)c1cc(Br)cs1
InChIInChI=1S/C19H19BrN2O2S/c20-16-9-19(25-13-16)17(23)11-22-10-15-3-1-2-4-18(15)24-12-14-5-7-21-8-6-14/h1-9,13,17,22-23H,10-12H2
InChIKeyPLWAYQZVPNTNGS-UHFFFAOYSA-N
MW419.34 g/mol
LogP4.31
Rot. Bonds8

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

1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol (PubChem CID 23647945) 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-4-ylmethoxy)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol
PubChem CID23647945
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol
SMILESOC(CNCc1ccccc1OCc1ccncc1)c1cc(Br)cs1
InChIInChI=1S/C19H19BrN2O2S/c20-16-9-19(25-13-16)17(23)11-22-10-15-3-1-2-4-18(15)24-12-14-5-7-21-8-6-14/h1-9,13,17,22-23H,10-12H2
InChIKeyPLWAYQZVPNTNGS-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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Related Compounds

1-(4-Bromothiophen-2-yl)-2-({[2-(pyridin-2-ylmethoxy)phenyl]methyl}amino)ethan-1-ol
CID 23647943
1-(4-Bromothiophen-2-yl)-2-({[2-(pyridin-3-ylmethoxy)phenyl]methyl}amino)ethan-1-ol
CID 23647944
1-[5-[3-(5-Bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol
CID 18718059
1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol
CID 139386931
1-[5-[3-(5-Bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride
CID 160603869
1-[5-[3-(5-Bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-3-yl]-2,2,2-trifluoroethanol
CID 10166349
(4-Bromothiophen-2-yl)-(3-fluoro-2-methoxy-4-pyridinyl)methanol
CID 114270344
(5-Bromothiophen-3-yl)-(2-ethoxy-3-fluoro-4-pyridinyl)methanol
CID 114270757
N-[3-ethoxy-2-(2-thienylmethoxy)benzyl]-N-(3-pyridinylmethyl)amine
CID 16766309
1-[2-(2-methylphenoxy)-3-pyridinyl]-N-[(5-methyl-2-thienyl)methyl]methanamine
CID 28333340
pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 45189027
N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45224300

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol?
The IUPAC name of 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol (CID 23647945) is 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol is OC(CNCc1ccccc1OCc1ccncc1)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol?
The InChIKey is PLWAYQZVPNTNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c20-16-9-19(25-13-16)17(23)11-22-10-15-3-1-2-4-18(15)24-12-14-5-7-21-8-6-14/h1-9,13,17,22-23H,10-12H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-ylmethoxy)phenyl]methylamino]ethanol?
1-(4-bromothiophen-2-yl)-2-[[2-(pyridin-4-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-4-ylmethoxy)phenyl]methylamino]ethanol is sourced from PubChem (CID 23647945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).