4-(isoquinolin-4-ylmethylamino)benzonitrile

C17H13N3 — CID 115884762

IUPAC4-(isoquinolin-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cncc3ccccc23)cc1
InChIInChI=1S/C17H13N3/c18-9-13-5-7-16(8-6-13)20-12-15-11-19-10-14-3-1-2-4-17(14)15/h1-8,10-11,20H,12H2
InChIKeyGBRPOKWARJZGNO-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.72
Rot. Bonds3

About 4-(isoquinolin-4-ylmethylamino)benzonitrile

4-(isoquinolin-4-ylmethylamino)benzonitrile (PubChem CID 115884762) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(isoquinolin-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-(isoquinolin-4-ylmethylamino)benzonitrile
PubChem CID115884762
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name4-(isoquinolin-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cncc3ccccc23)cc1
InChIInChI=1S/C17H13N3/c18-9-13-5-7-16(8-6-13)20-12-15-11-19-10-14-3-1-2-4-17(14)15/h1-8,10-11,20H,12H2
InChIKeyGBRPOKWARJZGNO-UHFFFAOYSA-N
XLogP3.72
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 104503865
3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile
CID 104587163
N-(isoquinolin-4-ylmethyl)-1-methylpyrazol-4-amine
CID 112702946
6-ethoxy-N-(isoquinolin-4-ylmethyl)pyridin-3-amine
CID 115748980
3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline
CID 115748309
N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine
CID 103823632
1-ethyl-5-(isoquinolin-4-ylmethylamino)pyridin-2-one
CID 104503884
4-[[2-(aminomethyl)phenyl]methylamino]benzonitrile
CID 62951583
2,6-dichloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503929
ethane;2-isoquinolin-4-ylacetonitrile
CID 171567075
N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline
CID 115748316
N-(isoquinolin-4-ylmethyl)thiadiazol-5-amine
CID 107649727

Frequently Asked Questions

What is the IUPAC name of 4-(isoquinolin-4-ylmethylamino)benzonitrile?
The IUPAC name of 4-(isoquinolin-4-ylmethylamino)benzonitrile (CID 115884762) is 4-(isoquinolin-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-(isoquinolin-4-ylmethylamino)benzonitrile?
The canonical SMILES for 4-(isoquinolin-4-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2cncc3ccccc23)cc1.
What is the InChIKey of 4-(isoquinolin-4-ylmethylamino)benzonitrile?
The InChIKey is GBRPOKWARJZGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c18-9-13-5-7-16(8-6-13)20-12-15-11-19-10-14-3-1-2-4-17(14)15/h1-8,10-11,20H,12H2.
What are the key properties of 4-(isoquinolin-4-ylmethylamino)benzonitrile?
4-(isoquinolin-4-ylmethylamino)benzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isoquinolin-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 115884762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).