3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile

C17H14N4 — CID 103963260

IUPAC3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1c(N)cnc2ccccc12
InChIInChI=1S/C17H14N4/c1-21(13-6-4-5-12(9-13)10-18)17-14-7-2-3-8-16(14)20-11-15(17)19/h2-9,11H,19H2,1H3
InChIKeyJGSMCQLNXJWULF-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.46
Rot. Bonds2

About 3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile

3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile (PubChem CID 103963260) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile
PubChem CID103963260
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1c(N)cnc2ccccc12
InChIInChI=1S/C17H14N4/c1-21(13-6-4-5-12(9-13)10-18)17-14-7-2-3-8-16(14)20-11-15(17)19/h2-9,11H,19H2,1H3
InChIKeyJGSMCQLNXJWULF-UHFFFAOYSA-N
XLogP3.46
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl(quinoxalin-2-yl)amino]benzonitrile
CID 62982621
3-[(3-amino-2-pyridinyl)-methylamino]benzonitrile
CID 62983159
3-[methyl-(2-methylquinolin-4-yl)amino]benzonitrile
CID 62980889
3-[(3-aminoquinolin-4-yl)-methylamino]propanenitrile
CID 103962717
3-[(6-aminopyrazin-2-yl)-methylamino]benzonitrile
CID 80648145
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
4-N-(2-methoxyethyl)-4-N-methylquinoline-3,4-diamine
CID 113359409
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
3-[(5-amino-6-ethoxy-2-pyridinyl)-methylamino]benzonitrile
CID 62981428
4-N-(2,2-dimethylpropyl)-4-N-methylquinoline-3,4-diamine
CID 113359417
3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 63075668
3-[methyl-(1-methylimidazol-2-yl)amino]benzonitrile
CID 62981408

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile?
The IUPAC name of 3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile (CID 103963260) is 3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile.
What is the SMILES notation for 3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile?
The canonical SMILES for 3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile is CN(c1cccc(C#N)c1)c1c(N)cnc2ccccc12.
What is the InChIKey of 3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile?
The InChIKey is JGSMCQLNXJWULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4/c1-21(13-6-4-5-12(9-13)10-18)17-14-7-2-3-8-16(14)20-11-15(17)19/h2-9,11H,19H2,1H3.
What are the key properties of 3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile?
3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile has a molecular weight of 274.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile is sourced from PubChem (CID 103963260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).