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

C17H22FNOS — CID 106205849

IUPACN-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1COCCC1CC1
InChIInChI=1S/C17H22FNOS/c1-2-19-10-16-13(11-20-9-8-12-6-7-12)17-14(18)4-3-5-15(17)21-16/h3-5,12,19H,2,6-11H2,1H3
InChIKeyDETFWFWAYCWIKZ-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.47
Rot. Bonds8

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

N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 106205849) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID106205849
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC NameN-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1COCCC1CC1
InChIInChI=1S/C17H22FNOS/c1-2-19-10-16-13(11-20-9-8-12-6-7-12)17-14(18)4-3-5-15(17)21-16/h3-5,12,19H,2,6-11H2,1H3
InChIKeyDETFWFWAYCWIKZ-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
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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Related Compounds

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-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 76943724
N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62456056
3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 106206522
1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450803
N-[[3-(ethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]-2-methylpropan-2-amine
CID 62445056
1-[4-fluoro-3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62457697
1-[4-fluoro-3-(3-methylbut-3-enoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114470846
[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62452061
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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine (CID 106205849) is N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine is CCNCc1sc2cccc(F)c2c1COCCC1CC1.
What is the InChIKey of N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is DETFWFWAYCWIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-2-19-10-16-13(11-20-9-8-12-6-7-12)17-14(18)4-3-5-15(17)21-16/h3-5,12,19H,2,6-11H2,1H3.
What are the key properties of N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 307.43 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-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 106205849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).