4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile

C18H15BrN4 — CID 22718677

IUPAC4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile
SMILESCc1cncn1N(Cc1ccc(Br)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C18H15BrN4/c1-14-11-21-13-23(14)22(12-16-2-6-17(19)7-3-16)18-8-4-15(10-20)5-9-18/h2-9,11,13H,12H2,1H3
InChIKeyLWOQNHMWVHEQOG-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.30
Rot. Bonds4

About 4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile

4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile (PubChem CID 22718677) has the molecular formula C18H15BrN4 and a molecular weight of 367.25 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile
PubChem CID22718677
Molecular FormulaC18H15BrN4
Molecular Weight367.25 g/mol
Exact Mass366.05
IUPAC Name4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile
SMILESCc1cncn1N(Cc1ccc(Br)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C18H15BrN4/c1-14-11-21-13-23(14)22(12-16-2-6-17(19)7-3-16)18-8-4-15(10-20)5-9-18/h2-9,11,13H,12H2,1H3
InChIKeyLWOQNHMWVHEQOG-UHFFFAOYSA-N
XLogP4.30
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile (CID 22718677) is 4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile is Cc1cncn1N(Cc1ccc(Br)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile?
The InChIKey is LWOQNHMWVHEQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4/c1-14-11-21-13-23(14)22(12-16-2-6-17(19)7-3-16)18-8-4-15(10-20)5-9-18/h2-9,11,13H,12H2,1H3.
What are the key properties of 4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile?
4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile has a molecular weight of 367.25 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl-(5-methylimidazol-1-yl)amino]benzonitrile is sourced from PubChem (CID 22718677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).