1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine

C16H20ClNOS — CID 105185674

IUPAC1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine
SMILESCNC(CC1CCSCC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H20ClNOS/c1-18-14(8-11-4-6-20-7-5-11)16-10-12-9-13(17)2-3-15(12)19-16/h2-3,9-11,14,18H,4-8H2,1H3
InChIKeyWNHNZBURAKWUPC-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.88
Rot. Bonds4

About 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine

1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine (PubChem CID 105185674) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine
PubChem CID105185674
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine
SMILESCNC(CC1CCSCC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H20ClNOS/c1-18-14(8-11-4-6-20-7-5-11)16-10-12-9-13(17)2-3-15(12)19-16/h2-3,9-11,14,18H,4-8H2,1H3
InChIKeyWNHNZBURAKWUPC-UHFFFAOYSA-N
XLogP4.88
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1-benzofuran-2-yl)-2-(thian-4-yl)ethanamine
CID 105185669
1-(1-benzofuran-2-yl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 63092027
(5-chloro-1-benzofuran-2-yl)-(4-ethylcyclohexyl)methanamine
CID 114729198
1-(5-fluoro-1-benzofuran-2-yl)-N-methyl-2-(oxolan-3-yl)ethanamine
CID 114730770
1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine
CID 114730301
(5-chloro-1-benzofuran-2-yl)-(4-propylcyclohexyl)methanamine
CID 114729243
1-(5-chloro-1-benzofuran-2-yl)-2-cycloheptylethanol
CID 115836585
1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105397023
1-(5-chloro-1-benzofuran-2-yl)-2-cyclopropyl-N-propylpropan-1-amine
CID 105045970
N-methyl-1-phenyl-2-(thian-4-yl)ethanamine
CID 105083854
1-(5-chloro-1-benzofuran-2-yl)butylhydrazine
CID 105202028
1-(7-chloro-1-benzofuran-2-yl)-2-cyclopentyl-N-methylethanamine
CID 105048647

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine (CID 105185674) is 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine is CNC(CC1CCSCC1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine?
The InChIKey is WNHNZBURAKWUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-18-14(8-11-4-6-20-7-5-11)16-10-12-9-13(17)2-3-15(12)19-16/h2-3,9-11,14,18H,4-8H2,1H3.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine?
1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine has a molecular weight of 309.86 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105185674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).