2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride

C17H26ClNOS — CID 15945014

IUPAC2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride
SMILESCCN(CCO)Cc1csc2ccc(C(C)(C)C)cc12.Cl
InChIInChI=1S/C17H25NOS.ClH/c1-5-18(8-9-19)11-13-12-20-16-7-6-14(10-15(13)16)17(2,3)4;/h6-7,10,12,19H,5,8-9,11H2,1-4H3;1H
InChIKeyKONCRXIJFMFITL-UHFFFAOYSA-N
MW327.92 g/mol
LogP4.43
Rot. Bonds5

About 2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride

2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride (PubChem CID 15945014) has the molecular formula C17H26ClNOS and a molecular weight of 327.92 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride
PubChem CID15945014
Molecular FormulaC17H26ClNOS
Molecular Weight327.92 g/mol
Exact Mass327.14
IUPAC Name2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride
SMILESCCN(CCO)Cc1csc2ccc(C(C)(C)C)cc12.Cl
InChIInChI=1S/C17H25NOS.ClH/c1-5-18(8-9-19)11-13-12-20-16-7-6-14(10-15(13)16)17(2,3)4;/h6-7,10,12,19H,5,8-9,11H2,1-4H3;1H
InChIKeyKONCRXIJFMFITL-UHFFFAOYSA-N
XLogP4.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.92
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride (CID 15945014) is 2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride is CCN(CCO)Cc1csc2ccc(C(C)(C)C)cc12.Cl.
What is the InChIKey of 2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride?
The InChIKey is KONCRXIJFMFITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS.ClH/c1-5-18(8-9-19)11-13-12-20-16-7-6-14(10-15(13)16)17(2,3)4;/h6-7,10,12,19H,5,8-9,11H2,1-4H3;1H.
What are the key properties of 2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride?
2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride has a molecular weight of 327.92 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;hydrochloride is sourced from PubChem (CID 15945014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).