2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile

C16H16N2O — CID 3290031

IUPAC2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile
SMILESCOc1ccc(C(C#N)Nc2ccccc2C)cc1
InChIInChI=1S/C16H16N2O/c1-12-5-3-4-6-15(12)18-16(11-17)13-7-9-14(19-2)10-8-13/h3-10,16,18H,1-2H3
InChIKeyVVKMAVNKLAFJPG-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.68
Rot. Bonds4

About 2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile

2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile (PubChem CID 3290031) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile
PubChem CID3290031
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile
SMILESCOc1ccc(C(C#N)Nc2ccccc2C)cc1
InChIInChI=1S/C16H16N2O/c1-12-5-3-4-6-15(12)18-16(11-17)13-7-9-14(19-2)10-8-13/h3-10,16,18H,1-2H3
InChIKeyVVKMAVNKLAFJPG-UHFFFAOYSA-N
XLogP3.68
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile (CID 3290031) is 2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile is COc1ccc(C(C#N)Nc2ccccc2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile?
The InChIKey is VVKMAVNKLAFJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-12-5-3-4-6-15(12)18-16(11-17)13-7-9-14(19-2)10-8-13/h3-10,16,18H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile?
2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-(2-methylanilino)acetonitrile is sourced from PubChem (CID 3290031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).