3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile

C18H20N2O — CID 63273437

IUPAC3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile
SMILESCOc1ccc(CC(C)(C#N)Nc2ccccc2C)cc1
InChIInChI=1S/C18H20N2O/c1-14-6-4-5-7-17(14)20-18(2,13-19)12-15-8-10-16(21-3)11-9-15/h4-11,20H,12H2,1-3H3
InChIKeyWYRZDQYNOBIFND-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.94
Rot. Bonds5

About 3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile

3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile (PubChem CID 63273437) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile
PubChem CID63273437
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile
SMILESCOc1ccc(CC(C)(C#N)Nc2ccccc2C)cc1
InChIInChI=1S/C18H20N2O/c1-14-6-4-5-7-17(14)20-18(2,13-19)12-15-8-10-16(21-3)11-9-15/h4-11,20H,12H2,1-3H3
InChIKeyWYRZDQYNOBIFND-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile (CID 63273437) is 3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile is COc1ccc(CC(C)(C#N)Nc2ccccc2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile?
The InChIKey is WYRZDQYNOBIFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14-6-4-5-7-17(14)20-18(2,13-19)12-15-8-10-16(21-3)11-9-15/h4-11,20H,12H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile?
3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile has a molecular weight of 280.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile is sourced from PubChem (CID 63273437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).