2-(N-methyl-2-propanoylanilino)benzonitrile

C17H16N2O — CID 115994661

IUPAC2-(N-methyl-2-propanoylanilino)benzonitrile
SMILESCCC(=O)c1ccccc1N(C)c1ccccc1C#N
InChIInChI=1S/C17H16N2O/c1-3-17(20)14-9-5-7-11-16(14)19(2)15-10-6-4-8-13(15)12-18/h4-11H,3H2,1-2H3
InChIKeyFYYHJGKHDDSLAJ-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.92
Rot. Bonds4

About 2-(N-methyl-2-propanoylanilino)benzonitrile

2-(N-methyl-2-propanoylanilino)benzonitrile (PubChem CID 115994661) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(N-methyl-2-propanoylanilino)benzonitrile.

Molecular Properties

Compound Name2-(N-methyl-2-propanoylanilino)benzonitrile
PubChem CID115994661
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name2-(N-methyl-2-propanoylanilino)benzonitrile
SMILESCCC(=O)c1ccccc1N(C)c1ccccc1C#N
InChIInChI=1S/C17H16N2O/c1-3-17(20)14-9-5-7-11-16(14)19(2)15-10-6-4-8-13(15)12-18/h4-11H,3H2,1-2H3
InChIKeyFYYHJGKHDDSLAJ-UHFFFAOYSA-N
XLogP3.92
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2-cyano-N-methylanilino)benzamide
CID 115546642
3-(N-methyl-2-propanoylanilino)propanenitrile
CID 112677271
1-[2-[benzyl(methyl)amino]phenyl]propan-1-one
CID 112677258
(2-cyanophenyl)-ethylcarbamothioic S-acid
CID 57225373
ethyl 2-(2-cyano-N-methylanilino)pentanoate
CID 83041345
methyl 2-(2-cyano-N-methylanilino)-2-oxoacetate
CID 112617468
2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
1-[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]propan-1-one
CID 115994566
2-(aminomethyl)-N-(2-cyanophenyl)-2-ethyl-N-methylbutanamide
CID 115432690
2-[butan-2-yl(methyl)amino]benzonitrile
CID 43273059
[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate
CID 177386647
2-(2-cyano-N-propylanilino)acetic acid
CID 61009108

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-2-propanoylanilino)benzonitrile?
The IUPAC name of 2-(N-methyl-2-propanoylanilino)benzonitrile (CID 115994661) is 2-(N-methyl-2-propanoylanilino)benzonitrile.
What is the SMILES notation for 2-(N-methyl-2-propanoylanilino)benzonitrile?
The canonical SMILES for 2-(N-methyl-2-propanoylanilino)benzonitrile is CCC(=O)c1ccccc1N(C)c1ccccc1C#N.
What is the InChIKey of 2-(N-methyl-2-propanoylanilino)benzonitrile?
The InChIKey is FYYHJGKHDDSLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-3-17(20)14-9-5-7-11-16(14)19(2)15-10-6-4-8-13(15)12-18/h4-11H,3H2,1-2H3.
What are the key properties of 2-(N-methyl-2-propanoylanilino)benzonitrile?
2-(N-methyl-2-propanoylanilino)benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-2-propanoylanilino)benzonitrile is sourced from PubChem (CID 115994661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).