4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile

C15H20N2O — CID 113372764

IUPAC4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
SMILESCCC(C)CN(C)c1cc(C#N)ccc1C(C)=O
InChIInChI=1S/C15H20N2O/c1-5-11(2)10-17(4)15-8-13(9-16)6-7-14(15)12(3)18/h6-8,11H,5,10H2,1-4H3
InChIKeyUBMLIORTPVYHEY-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.24
Rot. Bonds5

About 4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile

4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile (PubChem CID 113372764) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
PubChem CID113372764
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
SMILESCCC(C)CN(C)c1cc(C#N)ccc1C(C)=O
InChIInChI=1S/C15H20N2O/c1-5-11(2)10-17(4)15-8-13(9-16)6-7-14(15)12(3)18/h6-8,11H,5,10H2,1-4H3
InChIKeyUBMLIORTPVYHEY-UHFFFAOYSA-N
XLogP3.24
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
CID 113372787
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373
4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile
CID 133457850
3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile
CID 82966966
4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 113372801
4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949947
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile
CID 113372800
4-methyl-2-[methyl(2-methylbutyl)amino]benzonitrile
CID 62302619
4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile
CID 113372790
5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
CID 133466154
4-acetyl-3-(aminomethyl)benzonitrile
CID 118351931

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile (CID 113372764) is 4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile is CCC(C)CN(C)c1cc(C#N)ccc1C(C)=O.
What is the InChIKey of 4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile?
The InChIKey is UBMLIORTPVYHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-5-11(2)10-17(4)15-8-13(9-16)6-7-14(15)12(3)18/h6-8,11H,5,10H2,1-4H3.
What are the key properties of 4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile?
4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 113372764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).