2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile

C22H20N2O — CID 3502382

IUPAC2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile
SMILESCc1ccc(NC(C#N)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C22H20N2O/c1-17-11-13-19(14-12-17)24-21(15-23)20-9-5-6-10-22(20)25-16-18-7-3-2-4-8-18/h2-14,21,24H,16H2,1H3
InChIKeyNXJCNRBMBWLIRW-UHFFFAOYSA-N
MW328.42 g/mol
LogP5.25
Rot. Bonds6

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

2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile (PubChem CID 3502382) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile
PubChem CID3502382
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile
SMILESCc1ccc(NC(C#N)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C22H20N2O/c1-17-11-13-19(14-12-17)24-21(15-23)20-9-5-6-10-22(20)25-16-18-7-3-2-4-8-18/h2-14,21,24H,16H2,1H3
InChIKeyNXJCNRBMBWLIRW-UHFFFAOYSA-N
XLogP5.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile (CID 3502382) is 2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile is Cc1ccc(NC(C#N)c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of 2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile?
The InChIKey is NXJCNRBMBWLIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-17-11-13-19(14-12-17)24-21(15-23)20-9-5-6-10-22(20)25-16-18-7-3-2-4-8-18/h2-14,21,24H,16H2,1H3.
What are the key properties of 2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile?
2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile has a molecular weight of 328.42 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-2-(2-phenylmethoxyphenyl)acetonitrile is sourced from PubChem (CID 3502382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).