2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile

C17H20N2OS — CID 46991635

IUPAC2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile
SMILESCCC(CO)N(Cc1ccsc1)Cc1ccccc1C#N
InChIInChI=1S/C17H20N2OS/c1-2-17(12-20)19(10-14-7-8-21-13-14)11-16-6-4-3-5-15(16)9-18/h3-8,13,17,20H,2,10-12H2,1H3
InChIKeyCEYSEDAOFVIHJM-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.39
Rot. Bonds7

About 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile

2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile (PubChem CID 46991635) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile
PubChem CID46991635
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile
SMILESCCC(CO)N(Cc1ccsc1)Cc1ccccc1C#N
InChIInChI=1S/C17H20N2OS/c1-2-17(12-20)19(10-14-7-8-21-13-14)11-16-6-4-3-5-15(16)9-18/h3-8,13,17,20H,2,10-12H2,1H3
InChIKeyCEYSEDAOFVIHJM-UHFFFAOYSA-N
XLogP3.39
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile (CID 46991635) is 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile is CCC(CO)N(Cc1ccsc1)Cc1ccccc1C#N.
What is the InChIKey of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is CEYSEDAOFVIHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-2-17(12-20)19(10-14-7-8-21-13-14)11-16-6-4-3-5-15(16)9-18/h3-8,13,17,20H,2,10-12H2,1H3.
What are the key properties of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile?
2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 300.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 46991635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).