3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile

C16H22N2O — CID 62051506

IUPAC3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile
SMILESCCc1ccc(C(=O)C(C)N(C)CC(C)C#N)cc1
InChIInChI=1S/C16H22N2O/c1-5-14-6-8-15(9-7-14)16(19)13(3)18(4)11-12(2)10-17/h6-9,12-13H,5,11H2,1-4H3
InChIKeyYCCFLGIXOSXNAN-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.91
Rot. Bonds6

About 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile

3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile (PubChem CID 62051506) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile
PubChem CID62051506
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile
SMILESCCc1ccc(C(=O)C(C)N(C)CC(C)C#N)cc1
InChIInChI=1S/C16H22N2O/c1-5-14-6-8-15(9-7-14)16(19)13(3)18(4)11-12(2)10-17/h6-9,12-13H,5,11H2,1-4H3
InChIKeyYCCFLGIXOSXNAN-UHFFFAOYSA-N
XLogP2.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-N,2-dimethylpropanamide
CID 106916575
1-(4-ethylphenyl)-2-[3-hydroxybutyl(methyl)amino]propan-1-one
CID 113499699
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethylphenyl)propan-1-one
CID 63565949
1-(4-ethylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propan-1-one
CID 62051669
4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
CID 102851359
2-[ethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 43794816
1-(4-ethylphenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propan-1-one
CID 63273846
2-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 43799619
N-(2-cyanophenyl)-2-[2-cyanopropyl(methyl)amino]propanamide
CID 47395538
1-(4-ethylphenyl)-2-[methyl(thiolan-3-yl)amino]propan-1-one
CID 62051971
3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334247
2-[cyclopropyl(ethyl)amino]-1-(4-ethylphenyl)propan-1-one
CID 43794990

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile (CID 62051506) is 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile is CCc1ccc(C(=O)C(C)N(C)CC(C)C#N)cc1.
What is the InChIKey of 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile?
The InChIKey is YCCFLGIXOSXNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-14-6-8-15(9-7-14)16(19)13(3)18(4)11-12(2)10-17/h6-9,12-13H,5,11H2,1-4H3.
What are the key properties of 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile?
3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile has a molecular weight of 258.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-ethylphenyl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62051506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).