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

C17H22FNOS — CID 62444822

IUPACN-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1COC1CCCC1
InChIInChI=1S/C17H22FNOS/c1-2-19-10-16-13(11-20-12-6-3-4-7-12)17-14(18)8-5-9-15(17)21-16/h5,8-9,12,19H,2-4,6-7,10-11H2,1H3
InChIKeyPJAJJDPLOXRULK-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.61
Rot. Bonds6

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

N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 62444822) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID62444822
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC NameN-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1COC1CCCC1
InChIInChI=1S/C17H22FNOS/c1-2-19-10-16-13(11-20-12-6-3-4-7-12)17-14(18)8-5-9-15(17)21-16/h5,8-9,12,19H,2-4,6-7,10-11H2,1H3
InChIKeyPJAJJDPLOXRULK-UHFFFAOYSA-N
XLogP4.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine (CID 62444822) is N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine is CCNCc1sc2cccc(F)c2c1COC1CCCC1.
What is the InChIKey of N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is PJAJJDPLOXRULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-2-19-10-16-13(11-20-12-6-3-4-7-12)17-14(18)8-5-9-15(17)21-16/h5,8-9,12,19H,2-4,6-7,10-11H2,1H3.
What are the key properties of N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 307.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopentyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 62444822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).