3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile

C14H15BrN4 — CID 66129909

IUPAC3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile
SMILESCC(C)n1cncc1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C14H15BrN4/c1-10(2)19-9-17-7-12(19)8-18-14-4-3-11(6-16)5-13(14)15/h3-5,7,9-10,18H,8H2,1-2H3
InChIKeyKXRHEHUWTMOIGU-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.71
Rot. Bonds4

About 3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile

3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile (PubChem CID 66129909) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile
PubChem CID66129909
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile
SMILESCC(C)n1cncc1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C14H15BrN4/c1-10(2)19-9-17-7-12(19)8-18-14-4-3-11(6-16)5-13(14)15/h3-5,7,9-10,18H,8H2,1-2H3
InChIKeyKXRHEHUWTMOIGU-UHFFFAOYSA-N
XLogP3.71
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43722901
2,4-dimethyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130271
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731
4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130677
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
2-methoxy-4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66164345
3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile
CID 103865930
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-(2-phenylpropylamino)benzonitrile
CID 43722644
3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084298
2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 107631241
5-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130068

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile (CID 66129909) is 3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile is CC(C)n1cncc1CNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile?
The InChIKey is KXRHEHUWTMOIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c1-10(2)19-9-17-7-12(19)8-18-14-4-3-11(6-16)5-13(14)15/h3-5,7,9-10,18H,8H2,1-2H3.
What are the key properties of 3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile?
3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile has a molecular weight of 319.21 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 66129909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).