4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile

C14H18N2O — CID 117038452

IUPAC4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
SMILESCc1ccc(CN(C)CC(=O)CC#N)c(C)c1
InChIInChI=1S/C14H18N2O/c1-11-4-5-13(12(2)8-11)9-16(3)10-14(17)6-7-15/h4-5,8H,6,9-10H2,1-3H3
InChIKeyNHJILYPEGLDADT-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.22
Rot. Bonds5

About 4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile

4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile (PubChem CID 117038452) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
PubChem CID117038452
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
SMILESCc1ccc(CN(C)CC(=O)CC#N)c(C)c1
InChIInChI=1S/C14H18N2O/c1-11-4-5-13(12(2)8-11)9-16(3)10-14(17)6-7-15/h4-5,8H,6,9-10H2,1-3H3
InChIKeyNHJILYPEGLDADT-UHFFFAOYSA-N
XLogP2.22
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038494
ethyl 2-[(2,4-dimethylphenyl)methyl-methylamino]acetate
CID 115257415
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-(4-methylphenyl)acetamide
CID 9045250
4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile
CID 117038554
N-(2,5-dimethylphenyl)-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 9045365
4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038516
N-(2-cyanoethyl)-2-[(2,4-dimethylphenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 18087127
4-[[2-[(2,4-dimethylphenyl)methyl-methylamino]acetyl]amino]benzamide
CID 9045380
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 9045567
dimethyl 5-[[2-[(2,4-dimethylphenyl)methyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
CID 9045702
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079
4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile
CID 117038455

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile?
The IUPAC name of 4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile (CID 117038452) is 4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile?
The canonical SMILES for 4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile is Cc1ccc(CN(C)CC(=O)CC#N)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile?
The InChIKey is NHJILYPEGLDADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11-4-5-13(12(2)8-11)9-16(3)10-14(17)6-7-15/h4-5,8H,6,9-10H2,1-3H3.
What are the key properties of 4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile?
4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile has a molecular weight of 230.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile is sourced from PubChem (CID 117038452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).