N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine

C17H22FNOS — CID 62454667

IUPACN-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine
SMILESCCC(C)OCc1c(CNC2CC2)sc2cccc(F)c12
InChIInChI=1S/C17H22FNOS/c1-3-11(2)20-10-13-16(9-19-12-7-8-12)21-15-6-4-5-14(18)17(13)15/h4-6,11-12,19H,3,7-10H2,1-2H3
InChIKeyPRSOLANXEPWVSD-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.61
Rot. Bonds7

About N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine

N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine (PubChem CID 62454667) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine
PubChem CID62454667
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC NameN-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine
SMILESCCC(C)OCc1c(CNC2CC2)sc2cccc(F)c12
InChIInChI=1S/C17H22FNOS/c1-3-11(2)20-10-13-16(9-19-12-7-8-12)21-15-6-4-5-14(18)17(13)15/h4-6,11-12,19H,3,7-10H2,1-2H3
InChIKeyPRSOLANXEPWVSD-UHFFFAOYSA-N
XLogP4.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine (CID 62454667) is N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine is CCC(C)OCc1c(CNC2CC2)sc2cccc(F)c12.
What is the InChIKey of N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is PRSOLANXEPWVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-3-11(2)20-10-13-16(9-19-12-7-8-12)21-15-6-4-5-14(18)17(13)15/h4-6,11-12,19H,3,7-10H2,1-2H3.
What are the key properties of N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine?
N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 307.43 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62454667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).