2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine

C17H23NO2S — CID 102608206

IUPAC2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1sc2ccccc2c1COC1COC1
InChIInChI=1S/C17H23NO2S/c1-17(2,3)18-8-16-14(11-20-12-9-19-10-12)13-6-4-5-7-15(13)21-16/h4-7,12,18H,8-11H2,1-3H3
InChIKeyVQTHQRJSNVWEGI-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.70
Rot. Bonds5

About 2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine

2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine (PubChem CID 102608206) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
PubChem CID102608206
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1sc2ccccc2c1COC1COC1
InChIInChI=1S/C17H23NO2S/c1-17(2,3)18-8-16-14(11-20-12-9-19-10-12)13-6-4-5-7-15(13)21-16/h4-7,12,18H,8-11H2,1-3H3
InChIKeyVQTHQRJSNVWEGI-UHFFFAOYSA-N
XLogP3.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine (CID 102608206) is 2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine is CC(C)(C)NCc1sc2ccccc2c1COC1COC1.
What is the InChIKey of 2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The InChIKey is VQTHQRJSNVWEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-17(2,3)18-8-16-14(11-20-12-9-19-10-12)13-6-4-5-7-15(13)21-16/h4-7,12,18H,8-11H2,1-3H3.
What are the key properties of 2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine has a molecular weight of 305.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 102608206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).