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

C19H17BrN4 — CID 22718684

IUPAC4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile
SMILESCc1ncn(N(Cc2ccc(Br)cc2)c2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H17BrN4/c1-14-15(2)24(13-22-14)23(12-17-3-7-18(20)8-4-17)19-9-5-16(11-21)6-10-19/h3-10,13H,12H2,1-2H3
InChIKeyKOJBHIGTPCEUAG-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.60
Rot. Bonds4

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

4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile (PubChem CID 22718684) has the molecular formula C19H17BrN4 and a molecular weight of 381.28 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile
PubChem CID22718684
Molecular FormulaC19H17BrN4
Molecular Weight381.28 g/mol
Exact Mass380.06
IUPAC Name4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile
SMILESCc1ncn(N(Cc2ccc(Br)cc2)c2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H17BrN4/c1-14-15(2)24(13-22-14)23(12-17-3-7-18(20)8-4-17)19-9-5-16(11-21)6-10-19/h3-10,13H,12H2,1-2H3
InChIKeyKOJBHIGTPCEUAG-UHFFFAOYSA-N
XLogP4.60
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.60
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-(4,5-dimethylimidazol-1-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile (CID 22718684) is 4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile is Cc1ncn(N(Cc2ccc(Br)cc2)c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile?
The InChIKey is KOJBHIGTPCEUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4/c1-14-15(2)24(13-22-14)23(12-17-3-7-18(20)8-4-17)19-9-5-16(11-21)6-10-19/h3-10,13H,12H2,1-2H3.
What are the key properties of 4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile?
4-[(4-bromophenyl)methyl-(4,5-dimethylimidazol-1-yl)amino]benzonitrile has a molecular weight of 381.28 g/mol, XLogP of 4.60, 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-(4,5-dimethylimidazol-1-yl)amino]benzonitrile is sourced from PubChem (CID 22718684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).