2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile

C18H22N2OS — CID 71915391

IUPAC2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccccc1CN(CCO)Cc1ccsc1
InChIInChI=1S/C18H22N2OS/c1-18(2,14-19)17-6-4-3-5-16(17)12-20(8-9-21)11-15-7-10-22-13-15/h3-7,10,13,21H,8-9,11-12H2,1-2H3
InChIKeyUXIUKUOMRNXFMW-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.54
Rot. Bonds7

About 2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile

2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile (PubChem CID 71915391) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile
PubChem CID71915391
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccccc1CN(CCO)Cc1ccsc1
InChIInChI=1S/C18H22N2OS/c1-18(2,14-19)17-6-4-3-5-16(17)12-20(8-9-21)11-15-7-10-22-13-15/h3-7,10,13,21H,8-9,11-12H2,1-2H3
InChIKeyUXIUKUOMRNXFMW-UHFFFAOYSA-N
XLogP3.54
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile (CID 71915391) is 2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccccc1CN(CCO)Cc1ccsc1.
What is the InChIKey of 2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile?
The InChIKey is UXIUKUOMRNXFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-18(2,14-19)17-6-4-3-5-16(17)12-20(8-9-21)11-15-7-10-22-13-15/h3-7,10,13,21H,8-9,11-12H2,1-2H3.
What are the key properties of 2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile?
2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile has a molecular weight of 314.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 71915391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).