3-(2-phenylanilino)butanenitrile

C16H16N2 — CID 60913959

IUPAC3-(2-phenylanilino)butanenitrile
SMILESCC(CC#N)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C16H16N2/c1-13(11-12-17)18-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10,13,18H,11H2,1H3
InChIKeyTUCIGXYOUHNVKP-UHFFFAOYSA-N
MW236.32 g/mol
LogP4.07
Rot. Bonds4

About 3-(2-phenylanilino)butanenitrile

3-(2-phenylanilino)butanenitrile (PubChem CID 60913959) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-(2-phenylanilino)butanenitrile.

Molecular Properties

Compound Name3-(2-phenylanilino)butanenitrile
PubChem CID60913959
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name3-(2-phenylanilino)butanenitrile
SMILESCC(CC#N)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C16H16N2/c1-13(11-12-17)18-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10,13,18H,11H2,1H3
InChIKeyTUCIGXYOUHNVKP-UHFFFAOYSA-N
XLogP4.07
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylanilino)butanenitrile?
The IUPAC name of 3-(2-phenylanilino)butanenitrile (CID 60913959) is 3-(2-phenylanilino)butanenitrile.
What is the SMILES notation for 3-(2-phenylanilino)butanenitrile?
The canonical SMILES for 3-(2-phenylanilino)butanenitrile is CC(CC#N)Nc1ccccc1-c1ccccc1.
What is the InChIKey of 3-(2-phenylanilino)butanenitrile?
The InChIKey is TUCIGXYOUHNVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-13(11-12-17)18-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10,13,18H,11H2,1H3.
What are the key properties of 3-(2-phenylanilino)butanenitrile?
3-(2-phenylanilino)butanenitrile has a molecular weight of 236.32 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylanilino)butanenitrile is sourced from PubChem (CID 60913959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).