3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile

C15H20N2OS — CID 79222727

IUPAC3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC1Cc2ccccc2S1
InChIInChI=1S/C15H20N2OS/c1-18-10-9-17(8-4-7-16)12-14-11-13-5-2-3-6-15(13)19-14/h2-3,5-6,14H,4,8-12H2,1H3
InChIKeyKAAVKMRQMJZBRJ-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.57
Rot. Bonds7

About 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile

3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile (PubChem CID 79222727) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile
PubChem CID79222727
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC1Cc2ccccc2S1
InChIInChI=1S/C15H20N2OS/c1-18-10-9-17(8-4-7-16)12-14-11-13-5-2-3-6-15(13)19-14/h2-3,5-6,14H,4,8-12H2,1H3
InChIKeyKAAVKMRQMJZBRJ-UHFFFAOYSA-N
XLogP2.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile (CID 79222727) is 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)CC1Cc2ccccc2S1.
What is the InChIKey of 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile?
The InChIKey is KAAVKMRQMJZBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-18-10-9-17(8-4-7-16)12-14-11-13-5-2-3-6-15(13)19-14/h2-3,5-6,14H,4,8-12H2,1H3.
What are the key properties of 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile?
3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile has a molecular weight of 276.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 79222727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).