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

C17H24FNOS — CID 62450804

IUPACN-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCCCCOCc1c(CNCC)sc2cccc(F)c12
InChIInChI=1S/C17H24FNOS/c1-3-5-6-10-20-12-13-16(11-19-4-2)21-15-9-7-8-14(18)17(13)15/h7-9,19H,3-6,10-12H2,1-2H3
InChIKeyIKRKAPRUESTKHA-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.86
Rot. Bonds9

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

N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 62450804) has the molecular formula C17H24FNOS and a molecular weight of 309.45 g/mol. Its IUPAC name is N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID62450804
Molecular FormulaC17H24FNOS
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC NameN-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCCCCOCc1c(CNCC)sc2cccc(F)c12
InChIInChI=1S/C17H24FNOS/c1-3-5-6-10-20-12-13-16(11-19-4-2)21-15-9-7-8-14(18)17(13)15/h7-9,19H,3-6,10-12H2,1-2H3
InChIKeyIKRKAPRUESTKHA-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.86
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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Related Compounds

1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450803
N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 106205849
N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 76943724
N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450074
N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine
CID 62455469
N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62456056
[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62452061
1-[4-fluoro-3-(3-methylbut-3-enoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114470846
N-[[2-(ethylaminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-2-methoxy-N-methylethanamine
CID 62448216
N-[[3-(ethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]-2-methylpropan-2-amine
CID 62445056
1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 76943711
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-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine (CID 62450804) is N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine is CCCCCOCc1c(CNCC)sc2cccc(F)c12.
What is the InChIKey of N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is IKRKAPRUESTKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNOS/c1-3-5-6-10-20-12-13-16(11-19-4-2)21-15-9-7-8-14(18)17(13)15/h7-9,19H,3-6,10-12H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 309.45 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 62450804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).