2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol

C18H19NO2S — CID 110889955

IUPAC2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)CNCc2csc3ccccc23)cc1
InChIInChI=1S/C18H19NO2S/c1-21-15-8-6-13(7-9-15)17(20)11-19-10-14-12-22-18-5-3-2-4-16(14)18/h2-9,12,17,19-20H,10-11H2,1H3
InChIKeyFXJUEQLWNNKCJK-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.73
Rot. Bonds6

About 2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol

2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol (PubChem CID 110889955) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol
PubChem CID110889955
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)CNCc2csc3ccccc23)cc1
InChIInChI=1S/C18H19NO2S/c1-21-15-8-6-13(7-9-15)17(20)11-19-10-14-12-22-18-5-3-2-4-16(14)18/h2-9,12,17,19-20H,10-11H2,1H3
InChIKeyFXJUEQLWNNKCJK-UHFFFAOYSA-N
XLogP3.73
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)methanamine
CID 60704248
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
2-(1-benzothiophen-3-yl)-1-(4-methoxyphenyl)ethanamine
CID 63738834
1-(1-benzothiophen-3-yl)-3-(4-methoxyphenyl)propan-2-ol
CID 63738831
N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine
CID 66977939
1-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propan-1-ol
CID 63738620
N-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 62694134
1-(1-benzothiophen-3-ylmethyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 166233157
3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
CID 62699047
1-(4-methoxyphenyl)-2-(prop-2-ynylamino)ethanol
CID 60903384
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
CID 115256146

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol (CID 110889955) is 2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol is COc1ccc(C(O)CNCc2csc3ccccc23)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol?
The InChIKey is FXJUEQLWNNKCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-21-15-8-6-13(7-9-15)17(20)11-19-10-14-12-22-18-5-3-2-4-16(14)18/h2-9,12,17,19-20H,10-11H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol?
2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol has a molecular weight of 313.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 110889955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).