[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine

C16H21FN2S — CID 79183571

IUPAC[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCC1CN(Cc2c(CN)sc3cccc(F)c23)CC1C
InChIInChI=1S/C16H21FN2S/c1-10-7-19(8-11(10)2)9-12-15(6-18)20-14-5-3-4-13(17)16(12)14/h3-5,10-11H,6-9,18H2,1-2H3
InChIKeyBPIJNRGSODWAOQ-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.59
Rot. Bonds3

About [3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine

[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (PubChem CID 79183571) has the molecular formula C16H21FN2S and a molecular weight of 292.42 g/mol. Its IUPAC name is [3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
PubChem CID79183571
Molecular FormulaC16H21FN2S
Molecular Weight292.42 g/mol
Exact Mass292.14
IUPAC Name[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCC1CN(Cc2c(CN)sc3cccc(F)c23)CC1C
InChIInChI=1S/C16H21FN2S/c1-10-7-19(8-11(10)2)9-12-15(6-18)20-14-5-3-4-13(17)16(12)14/h3-5,10-11H,6-9,18H2,1-2H3
InChIKeyBPIJNRGSODWAOQ-UHFFFAOYSA-N
XLogP3.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (CID 79183571) is [3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is CC1CN(Cc2c(CN)sc3cccc(F)c23)CC1C.
What is the InChIKey of [3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The InChIKey is BPIJNRGSODWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S/c1-10-7-19(8-11(10)2)9-12-15(6-18)20-14-5-3-4-13(17)16(12)14/h3-5,10-11H,6-9,18H2,1-2H3.
What are the key properties of [3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine has a molecular weight of 292.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 79183571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).