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

C13H16N2O2 — CID 63223481

IUPAC3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H16N2O2/c1-10(7-8-14)15(2)9-13(17)11-3-5-12(16)6-4-11/h3-6,10,16H,7,9H2,1-2H3
InChIKeyACEPZQVSNLEEPW-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.81
Rot. Bonds5

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

3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile (PubChem CID 63223481) 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]butanenitrile.

Molecular Properties

Compound Name3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
PubChem CID63223481
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H16N2O2/c1-10(7-8-14)15(2)9-13(17)11-3-5-12(16)6-4-11/h3-6,10,16H,7,9H2,1-2H3
InChIKeyACEPZQVSNLEEPW-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223438
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
CID 62051504
3-[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]butanenitrile
CID 63223350
4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile
CID 54999693
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223172
2-[1-cyclopropylethyl(methyl)amino]-1-(4-hydroxyphenyl)ethanone
CID 43796691
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile
CID 63222935
3-[methyl(2-oxobutyl)amino]butanenitrile
CID 63223260
1-(4-hydroxyphenyl)-2-[methyl(2-methylbutyl)amino]ethanone
CID 43796166
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-(4-hydroxyphenyl)ethanone
CID 62980072
N-(2-cyanoethyl)-2-[1-cyanopropan-2-yl(methyl)amino]-N-methylacetamide
CID 55219777
3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223390

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile?
The IUPAC name of 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile (CID 63223481) is 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile is CC(CC#N)N(C)CC(=O)c1ccc(O)cc1.
What is the InChIKey of 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile?
The InChIKey is ACEPZQVSNLEEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(7-8-14)15(2)9-13(17)11-3-5-12(16)6-4-11/h3-6,10,16H,7,9H2,1-2H3.
What are the key properties of 3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile?
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile has a molecular weight of 232.28 g/mol, XLogP of 1.81, 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]butanenitrile is sourced from PubChem (CID 63223481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).