4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile

C16H22N2O — CID 54999693

IUPAC4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile
SMILESCC(C)CC(C)N(C)CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O/c1-12(2)9-13(3)18(4)11-16(19)15-7-5-14(10-17)6-8-15/h5-8,12-13H,9,11H2,1-4H3
InChIKeyPYWJTKASORGLCX-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.11
Rot. Bonds6

About 4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile

4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile (PubChem CID 54999693) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile
PubChem CID54999693
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile
SMILESCC(C)CC(C)N(C)CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O/c1-12(2)9-13(3)18(4)11-16(19)15-7-5-14(10-17)6-8-15/h5-8,12-13H,9,11H2,1-4H3
InChIKeyPYWJTKASORGLCX-UHFFFAOYSA-N
XLogP3.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]acetyl]benzonitrile
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3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223481
4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile
CID 62034878
1-(3-bromophenyl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone
CID 54999791
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
2-[[2-(4-cyanophenyl)-2-oxoethyl]-methylamino]-N-ethylacetamide
CID 62035144
4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile
CID 78974112
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
4-[2-[benzyl(methyl)amino]acetyl]benzonitrile
CID 60679544
4-(4-cyanobutanoyl)benzonitrile
CID 24723827

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile?
The IUPAC name of 4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile (CID 54999693) is 4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile is CC(C)CC(C)N(C)CC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile?
The InChIKey is PYWJTKASORGLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(2)9-13(3)18(4)11-16(19)15-7-5-14(10-17)6-8-15/h5-8,12-13H,9,11H2,1-4H3.
What are the key properties of 4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile?
4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile is sourced from PubChem (CID 54999693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).