1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride

C13H18ClNO2S — CID 3076662

IUPAC1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride
SMILESCNCCOCC(O)c1cc2ccccc2s1.Cl
InChIInChI=1S/C13H17NO2S.ClH/c1-14-6-7-16-9-11(15)13-8-10-4-2-3-5-12(10)17-13;/h2-5,8,11,14-15H,6-7,9H2,1H3;1H
InChIKeyGNKVGULQAMPHBF-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.59
Rot. Bonds6

About 1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride

1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride (PubChem CID 3076662) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride
PubChem CID3076662
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride
SMILESCNCCOCC(O)c1cc2ccccc2s1.Cl
InChIInChI=1S/C13H17NO2S.ClH/c1-14-6-7-16-9-11(15)13-8-10-4-2-3-5-12(10)17-13;/h2-5,8,11,14-15H,6-7,9H2,1H3;1H
InChIKeyGNKVGULQAMPHBF-UHFFFAOYSA-N
XLogP2.59
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride (CID 3076662) is 1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride is CNCCOCC(O)c1cc2ccccc2s1.Cl.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride?
The InChIKey is GNKVGULQAMPHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S.ClH/c1-14-6-7-16-9-11(15)13-8-10-4-2-3-5-12(10)17-13;/h2-5,8,11,14-15H,6-7,9H2,1H3;1H.
What are the key properties of 1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride?
1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride has a molecular weight of 287.81 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol;hydrochloride is sourced from PubChem (CID 3076662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).