2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride

C13H17BrClNOS — CID 11957119

IUPAC2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride
SMILESCCN(CCO)Cc1csc2c(Br)cccc12.Cl
InChIInChI=1S/C13H16BrNOS.ClH/c1-2-15(6-7-16)8-10-9-17-13-11(10)4-3-5-12(13)14;/h3-5,9,16H,2,6-8H2,1H3;1H
InChIKeyFPIVTEFDPKZBJM-UHFFFAOYSA-N
MW350.71 g/mol
LogP3.90
Rot. Bonds5

About 2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride

2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride (PubChem CID 11957119) has the molecular formula C13H17BrClNOS and a molecular weight of 350.71 g/mol. Its IUPAC name is 2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride
PubChem CID11957119
Molecular FormulaC13H17BrClNOS
Molecular Weight350.71 g/mol
Exact Mass348.99
IUPAC Name2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride
SMILESCCN(CCO)Cc1csc2c(Br)cccc12.Cl
InChIInChI=1S/C13H16BrNOS.ClH/c1-2-15(6-7-16)8-10-9-17-13-11(10)4-3-5-12(13)14;/h3-5,9,16H,2,6-8H2,1H3;1H
InChIKeyFPIVTEFDPKZBJM-UHFFFAOYSA-N
XLogP3.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride (CID 11957119) is 2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride is CCN(CCO)Cc1csc2c(Br)cccc12.Cl.
What is the InChIKey of 2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride?
The InChIKey is FPIVTEFDPKZBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS.ClH/c1-2-15(6-7-16)8-10-9-17-13-11(10)4-3-5-12(13)14;/h3-5,9,16H,2,6-8H2,1H3;1H.
What are the key properties of 2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride?
2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride has a molecular weight of 350.71 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride is sourced from PubChem (CID 11957119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).