2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile

C20H16N2O — CID 127048657

IUPAC2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CNc2ccc(O)cc2)cc1
InChIInChI=1S/C20H16N2O/c21-13-17-3-1-2-4-20(17)16-7-5-15(6-8-16)14-22-18-9-11-19(23)12-10-18/h1-12,22-23H,14H2
InChIKeyJGOOJNWFTRVCQX-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.54
Rot. Bonds4

About 2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile

2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile (PubChem CID 127048657) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile
PubChem CID127048657
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CNc2ccc(O)cc2)cc1
InChIInChI=1S/C20H16N2O/c21-13-17-3-1-2-4-20(17)16-7-5-15(6-8-16)14-22-18-9-11-19(23)12-10-18/h1-12,22-23H,14H2
InChIKeyJGOOJNWFTRVCQX-UHFFFAOYSA-N
XLogP4.54
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OH_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile (CID 127048657) is 2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CNc2ccc(O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile?
The InChIKey is JGOOJNWFTRVCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c21-13-17-3-1-2-4-20(17)16-7-5-15(6-8-16)14-22-18-9-11-19(23)12-10-18/h1-12,22-23H,14H2.
What are the key properties of 2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile?
2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile has a molecular weight of 300.36 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxyanilino)methyl]phenyl]benzonitrile is sourced from PubChem (CID 127048657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).