3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile

C13H16N2O2 — CID 62051504

IUPAC3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)CC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H16N2O2/c1-10(7-14)8-15(2)9-13(17)11-3-5-12(16)6-4-11/h3-6,10,16H,8-9H2,1-2H3
InChIKeyJVLCBMDGFRVWJM-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.67
Rot. Bonds5

About 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile

3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile (PubChem CID 62051504) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
PubChem CID62051504
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)CC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H16N2O2/c1-10(7-14)8-15(2)9-13(17)11-3-5-12(16)6-4-11/h3-6,10,16H,8-9H2,1-2H3
InChIKeyJVLCBMDGFRVWJM-UHFFFAOYSA-N
XLogP1.67
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxyphenyl)-2-[methyl(2-methylbutyl)amino]ethanone
CID 43796166
3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
CID 62051693
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223481
2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62051688
2-methyl-3-[methyl(2-oxopropyl)amino]propanenitrile
CID 62051687
1-(4-hydroxyphenyl)-2-[methyl(propyl)amino]ethanone
CID 43795614
2-[bis(2-methylpropyl)amino]-1-(4-hydroxyphenyl)ethanone
CID 60678370
4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile
CID 62034878
3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036012
2-[bis(3-methylbutyl)amino]-1-(4-hydroxyphenyl)ethanone
CID 107870506
2-[2-hydroxypropyl(methyl)amino]-1-(4-methoxyphenyl)ethanone
CID 62332829
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile
CID 62030522

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile (CID 62051504) is 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)CC(=O)c1ccc(O)cc1.
What is the InChIKey of 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile?
The InChIKey is JVLCBMDGFRVWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(7-14)8-15(2)9-13(17)11-3-5-12(16)6-4-11/h3-6,10,16H,8-9H2,1-2H3.
What are the key properties of 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile?
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile has a molecular weight of 232.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62051504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).