N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine

C16H22FNOS — CID 62450426

IUPACN-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCCCOCc1c(CNCC)sc2cccc(F)c12
InChIInChI=1S/C16H22FNOS/c1-3-5-9-19-11-12-15(10-18-4-2)20-14-8-6-7-13(17)16(12)14/h6-8,18H,3-5,9-11H2,1-2H3
InChIKeyRMDAIUQXLWNWIJ-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.47
Rot. Bonds8

About N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine

N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 62450426) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID62450426
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC NameN-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCCCOCc1c(CNCC)sc2cccc(F)c12
InChIInChI=1S/C16H22FNOS/c1-3-5-9-19-11-12-15(10-18-4-2)20-14-8-6-7-13(17)16(12)14/h6-8,18H,3-5,9-11H2,1-2H3
InChIKeyRMDAIUQXLWNWIJ-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
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-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine (CID 62450426) is N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine is CCCCOCc1c(CNCC)sc2cccc(F)c12.
What is the InChIKey of N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is RMDAIUQXLWNWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-3-5-9-19-11-12-15(10-18-4-2)20-14-8-6-7-13(17)16(12)14/h6-8,18H,3-5,9-11H2,1-2H3.
What are the key properties of N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 295.42 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 62450426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).