3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile

C16H12N4 — CID 82570284

IUPAC3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc3c(N)cccc23)c1
InChIInChI=1S/C16H12N4/c17-10-11-3-1-4-12(9-11)20-16-14-5-2-6-15(18)13(14)7-8-19-16/h1-9H,18H2,(H,19,20)
InChIKeyDJKZRJOKOANGDF-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.43
Rot. Bonds2

About 3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile

3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile (PubChem CID 82570284) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile
PubChem CID82570284
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc3c(N)cccc23)c1
InChIInChI=1S/C16H12N4/c17-10-11-3-1-4-12(9-11)20-16-14-5-2-6-15(18)13(14)7-8-19-16/h1-9H,18H2,(H,19,20)
InChIKeyDJKZRJOKOANGDF-UHFFFAOYSA-N
XLogP3.43
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 80760407
3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80760475
3-[(6-fluoroquinazolin-4-yl)amino]benzonitrile
CID 46879811
3-hydrazinylbenzonitrile chloride
CID 18677448
ethyl 2-(3-cyanoanilino)pyridine-3-carboxylate
CID 19085386
3-(3-amino-5-methylanilino)benzonitrile
CID 112647049
3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760907
3-(4-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile
CID 138570011
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 110434481

Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile?
The IUPAC name of 3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile (CID 82570284) is 3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile?
The canonical SMILES for 3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile is N#Cc1cccc(Nc2nccc3c(N)cccc23)c1.
What is the InChIKey of 3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile?
The InChIKey is DJKZRJOKOANGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-10-11-3-1-4-12(9-11)20-16-14-5-2-6-15(18)13(14)7-8-19-16/h1-9H,18H2,(H,19,20).
What are the key properties of 3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile?
3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile is sourced from PubChem (CID 82570284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).