4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile

C21H18N2O — CID 122184594

IUPAC4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile
SMILESCOc1ccc(CNc2ccccc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H18N2O/c1-24-19-12-8-17(9-13-19)15-23-21-5-3-2-4-20(21)18-10-6-16(14-22)7-11-18/h2-13,23H,15H2,1H3
InChIKeyHMSJJIJMOIMLBV-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.85
Rot. Bonds5

About 4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile

4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile (PubChem CID 122184594) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile
PubChem CID122184594
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile
SMILESCOc1ccc(CNc2ccccc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H18N2O/c1-24-19-12-8-17(9-13-19)15-23-21-5-3-2-4-20(21)18-10-6-16(14-22)7-11-18/h2-13,23H,15H2,1H3
InChIKeyHMSJJIJMOIMLBV-UHFFFAOYSA-N
XLogP4.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
2-(3-methoxyphenyl)-N-[(4-methylphenyl)methyl]aniline
CID 173372401
4-[[2-(2-methoxyethyl)anilino]methyl]benzonitrile
CID 102847283
5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
CID 174921952
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
4-methoxy(13C)benzonitrile
CID 175991125
4-[2-[4-(2-methoxyphenyl)phenyl]ethyl]benzonitrile
CID 57057404
4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile
CID 72706185
2-(4-methoxyphenyl)-N-methylaniline
CID 12555620
4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile
CID 168641046
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile?
The IUPAC name of 4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile (CID 122184594) is 4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile?
The canonical SMILES for 4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile is COc1ccc(CNc2ccccc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile?
The InChIKey is HMSJJIJMOIMLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-24-19-12-8-17(9-13-19)15-23-21-5-3-2-4-20(21)18-10-6-16(14-22)7-11-18/h2-13,23H,15H2,1H3.
What are the key properties of 4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile?
4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile has a molecular weight of 314.39 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile is sourced from PubChem (CID 122184594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).