3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile

C13H16N2O — CID 62052130

IUPAC3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile
SMILESCc1ccccc1C(=O)CN(C)CCC#N
InChIInChI=1S/C13H16N2O/c1-11-6-3-4-7-12(11)13(16)10-15(2)9-5-8-14/h3-4,6-7H,5,9-10H2,1-2H3
InChIKeyUQJVUIMSWXESNY-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.02
Rot. Bonds5

About 3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile

3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile (PubChem CID 62052130) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile
PubChem CID62052130
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile
SMILESCc1ccccc1C(=O)CN(C)CCC#N
InChIInChI=1S/C13H16N2O/c1-11-6-3-4-7-12(11)13(16)10-15(2)9-5-8-14/h3-4,6-7H,5,9-10H2,1-2H3
InChIKeyUQJVUIMSWXESNY-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile
CID 62051343
2-(dimethylamino)-1-(2-methylphenyl)ethanone;hydrochloride
CID 178200159
1-(2-methylphenyl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43794597
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347
2-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 62035982
2-[methyl-[(2-methylcyclopropyl)methyl]amino]-1-(2-methylphenyl)ethanone
CID 63865538
N-(2-cyanoethyl)-N-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 60690747
3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile
CID 62052324
2-cyanoethyl 2-methylbenzoate
CID 123131097
3-[ethyl-[2-(2-fluorophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035714
3-(N-methyl-2-propanoylanilino)propanenitrile
CID 112677271
N-(2-cyanoethyl)-2-hydroxy-3-methyl-N-phenylbenzamide
CID 24708338

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile (CID 62052130) is 3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile is Cc1ccccc1C(=O)CN(C)CCC#N.
What is the InChIKey of 3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile?
The InChIKey is UQJVUIMSWXESNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-11-6-3-4-7-12(11)13(16)10-15(2)9-5-8-14/h3-4,6-7H,5,9-10H2,1-2H3.
What are the key properties of 3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile?
3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile has a molecular weight of 216.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile is sourced from PubChem (CID 62052130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).