3-(N-methyl-2-propanoylanilino)propanenitrile

C13H16N2O — CID 112677271

IUPAC3-(N-methyl-2-propanoylanilino)propanenitrile
SMILESCCC(=O)c1ccccc1N(C)CCC#N
InChIInChI=1S/C13H16N2O/c1-3-13(16)11-7-4-5-8-12(11)15(2)10-6-9-14/h4-5,7-8H,3,6,10H2,1-2H3
InChIKeyDSLHFBVGVGPFED-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.63
Rot. Bonds5

About 3-(N-methyl-2-propanoylanilino)propanenitrile

3-(N-methyl-2-propanoylanilino)propanenitrile (PubChem CID 112677271) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(N-methyl-2-propanoylanilino)propanenitrile.

Molecular Properties

Compound Name3-(N-methyl-2-propanoylanilino)propanenitrile
PubChem CID112677271
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-(N-methyl-2-propanoylanilino)propanenitrile
SMILESCCC(=O)c1ccccc1N(C)CCC#N
InChIInChI=1S/C13H16N2O/c1-3-13(16)11-7-4-5-8-12(11)15(2)10-6-9-14/h4-5,7-8H,3,6,10H2,1-2H3
InChIKeyDSLHFBVGVGPFED-UHFFFAOYSA-N
XLogP2.63
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-cyanoethyl(methyl)amino]benzoate
CID 60694305
1-[2-[benzyl(methyl)amino]phenyl]propan-1-one
CID 112677258
2-(N-methyl-2-propanoylanilino)benzonitrile
CID 115994661
3-[methyl(naphthalen-1-yl)amino]propanenitrile
CID 115230840
2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 55125536
3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile
CID 62052130
1-[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]propan-1-one
CID 115994566
1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 112677354
3-[2-(1-aminoethyl)-N-methylanilino]propanenitrile
CID 43188866
1-[2-[bis(2-methoxyethyl)amino]phenyl]propan-1-one
CID 112677336
1-[2-(dibenzylamino)phenyl]propan-1-one
CID 174718965
3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile
CID 43506029

Frequently Asked Questions

What is the IUPAC name of 3-(N-methyl-2-propanoylanilino)propanenitrile?
The IUPAC name of 3-(N-methyl-2-propanoylanilino)propanenitrile (CID 112677271) is 3-(N-methyl-2-propanoylanilino)propanenitrile.
What is the SMILES notation for 3-(N-methyl-2-propanoylanilino)propanenitrile?
The canonical SMILES for 3-(N-methyl-2-propanoylanilino)propanenitrile is CCC(=O)c1ccccc1N(C)CCC#N.
What is the InChIKey of 3-(N-methyl-2-propanoylanilino)propanenitrile?
The InChIKey is DSLHFBVGVGPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-13(16)11-7-4-5-8-12(11)15(2)10-6-9-14/h4-5,7-8H,3,6,10H2,1-2H3.
What are the key properties of 3-(N-methyl-2-propanoylanilino)propanenitrile?
3-(N-methyl-2-propanoylanilino)propanenitrile has a molecular weight of 216.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methyl-2-propanoylanilino)propanenitrile is sourced from PubChem (CID 112677271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).