3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile

C17H12BrN3 — CID 104503865

IUPAC3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cncc3ccccc23)c(Br)c1
InChIInChI=1S/C17H12BrN3/c18-16-7-12(8-19)5-6-17(16)21-11-14-10-20-9-13-3-1-2-4-15(13)14/h1-7,9-10,21H,11H2
InChIKeyXWSPAGLZFAPWLW-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.48
Rot. Bonds3

About 3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile

3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile (PubChem CID 104503865) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
PubChem CID104503865
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cncc3ccccc23)c(Br)c1
InChIInChI=1S/C17H12BrN3/c18-16-7-12(8-19)5-6-17(16)21-11-14-10-20-9-13-3-1-2-4-15(13)14/h1-7,9-10,21H,11H2
InChIKeyXWSPAGLZFAPWLW-UHFFFAOYSA-N
XLogP4.48
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 115884762
4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503841
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731
3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084298
5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884055
5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 107591636
3-bromo-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylamino]benzonitrile
CID 43786518
3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43722774
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
N-(isoquinolin-4-ylmethyl)quinolin-4-amine
CID 174877636
4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884124
3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile
CID 104587163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile (CID 104503865) is 3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2cncc3ccccc23)c(Br)c1.
What is the InChIKey of 3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile?
The InChIKey is XWSPAGLZFAPWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3/c18-16-7-12(8-19)5-6-17(16)21-11-14-10-20-9-13-3-1-2-4-15(13)14/h1-7,9-10,21H,11H2.
What are the key properties of 3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile?
3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile has a molecular weight of 338.21 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 104503865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).