1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine

C17H23NOS — CID 63727312

IUPAC1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine
SMILESCc1c(C(C)NCC2CCOCC2)sc2ccccc12
InChIInChI=1S/C17H23NOS/c1-12-15-5-3-4-6-16(15)20-17(12)13(2)18-11-14-7-9-19-10-8-14/h3-6,13-14,18H,7-11H2,1-2H3
InChIKeyVCFBGXSUHUQNEK-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.29
Rot. Bonds4

About 1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine

1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine (PubChem CID 63727312) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine
PubChem CID63727312
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine
SMILESCc1c(C(C)NCC2CCOCC2)sc2ccccc12
InChIInChI=1S/C17H23NOS/c1-12-15-5-3-4-6-16(15)20-17(12)13(2)18-11-14-7-9-19-10-8-14/h3-6,13-14,18H,7-11H2,1-2H3
InChIKeyVCFBGXSUHUQNEK-UHFFFAOYSA-N
XLogP4.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine?
The IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine (CID 63727312) is 1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine is Cc1c(C(C)NCC2CCOCC2)sc2ccccc12.
What is the InChIKey of 1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine?
The InChIKey is VCFBGXSUHUQNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-12-15-5-3-4-6-16(15)20-17(12)13(2)18-11-14-7-9-19-10-8-14/h3-6,13-14,18H,7-11H2,1-2H3.
What are the key properties of 1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine?
1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine has a molecular weight of 289.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine is sourced from PubChem (CID 63727312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).