1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine

C17H20N2OS — CID 79213878

IUPAC1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine
SMILESCNCc1nc(C)ccc1OCC1Cc2ccccc2S1
InChIInChI=1S/C17H20N2OS/c1-12-7-8-16(15(19-12)10-18-2)20-11-14-9-13-5-3-4-6-17(13)21-14/h3-8,14,18H,9-11H2,1-2H3
InChIKeyVDLPPIZTXQYTFE-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.21
Rot. Bonds5

About 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine

1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine (PubChem CID 79213878) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine
PubChem CID79213878
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine
SMILESCNCc1nc(C)ccc1OCC1Cc2ccccc2S1
InChIInChI=1S/C17H20N2OS/c1-12-7-8-16(15(19-12)10-18-2)20-11-14-9-13-5-3-4-6-17(13)21-14/h3-8,14,18H,9-11H2,1-2H3
InChIKeyVDLPPIZTXQYTFE-UHFFFAOYSA-N
XLogP3.21
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine (CID 79213878) is 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine is CNCc1nc(C)ccc1OCC1Cc2ccccc2S1.
What is the InChIKey of 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine?
The InChIKey is VDLPPIZTXQYTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-7-8-16(15(19-12)10-18-2)20-11-14-9-13-5-3-4-6-17(13)21-14/h3-8,14,18H,9-11H2,1-2H3.
What are the key properties of 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine?
1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine has a molecular weight of 300.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 79213878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).