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

C16H20FNOS — CID 76943724

IUPACN-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCC=CCOCc1c(CNCC)sc2cccc(F)c12
InChIInChI=1S/C16H20FNOS/c1-3-5-9-19-11-12-15(10-18-4-2)20-14-8-6-7-13(17)16(12)14/h3,5-8,18H,4,9-11H2,1-2H3
InChIKeyQAHGVZVLOCSBPK-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.24
Rot. Bonds7

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

N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 76943724) has the molecular formula C16H20FNOS and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID76943724
Molecular FormulaC16H20FNOS
Molecular Weight293.41 g/mol
Exact Mass293.12
IUPAC NameN-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCC=CCOCc1c(CNCC)sc2cccc(F)c12
InChIInChI=1S/C16H20FNOS/c1-3-5-9-19-11-12-15(10-18-4-2)20-14-8-6-7-13(17)16(12)14/h3,5-8,18H,4,9-11H2,1-2H3
InChIKeyQAHGVZVLOCSBPK-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 76943711
N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450804
N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine
CID 62455469
N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 106205849
N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62456056
N-[[3-(ethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]-2-methylpropan-2-amine
CID 62445056
1-[4-fluoro-3-(3-methylbut-3-enoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114470846
1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450803
N-[[2-(ethylaminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-2-methoxy-N-methylethanamine
CID 62448216
1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 82006651
1-[4-fluoro-3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62457697
N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 62455770

Frequently Asked Questions

What is the IUPAC name of N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine (CID 76943724) is N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine is CC=CCOCc1c(CNCC)sc2cccc(F)c12.
What is the InChIKey of N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is QAHGVZVLOCSBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNOS/c1-3-5-9-19-11-12-15(10-18-4-2)20-14-8-6-7-13(17)16(12)14/h3,5-8,18H,4,9-11H2,1-2H3.
What are the key properties of N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 293.41 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 76943724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).