N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine

C20H22FNOS — CID 22666452

IUPACN-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine
SMILESCN(CCOCCc1cc2ccsc2cc1F)Cc1ccccc1
InChIInChI=1S/C20H22FNOS/c1-22(15-16-5-3-2-4-6-16)9-11-23-10-7-17-13-18-8-12-24-20(18)14-19(17)21/h2-6,8,12-14H,7,9-11,15H2,1H3
InChIKeyLIOWKXYXSUMWNO-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.73
Rot. Bonds8

About N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine

N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine (PubChem CID 22666452) has the molecular formula C20H22FNOS and a molecular weight of 343.47 g/mol. Its IUPAC name is N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine.

Molecular Properties

Compound NameN-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine
PubChem CID22666452
Molecular FormulaC20H22FNOS
Molecular Weight343.47 g/mol
Exact Mass343.14
IUPAC NameN-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine
SMILESCN(CCOCCc1cc2ccsc2cc1F)Cc1ccccc1
InChIInChI=1S/C20H22FNOS/c1-22(15-16-5-3-2-4-6-16)9-11-23-10-7-17-13-18-8-12-24-20(18)14-19(17)21/h2-6,8,12-14H,7,9-11,15H2,1H3
InChIKeyLIOWKXYXSUMWNO-UHFFFAOYSA-N
XLogP4.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine?
The IUPAC name of N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine (CID 22666452) is N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine.
What is the SMILES notation for N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine?
The canonical SMILES for N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine is CN(CCOCCc1cc2ccsc2cc1F)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine?
The InChIKey is LIOWKXYXSUMWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNOS/c1-22(15-16-5-3-2-4-6-16)9-11-23-10-7-17-13-18-8-12-24-20(18)14-19(17)21/h2-6,8,12-14H,7,9-11,15H2,1H3.
What are the key properties of N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine?
N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine has a molecular weight of 343.47 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]-N-methylethanamine is sourced from PubChem (CID 22666452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).