4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile

C13H12N4 — CID 115127265

IUPAC4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile
SMILESCN(c1ccncc1)c1cc(C#N)ccc1N
InChIInChI=1S/C13H12N4/c1-17(11-4-6-16-7-5-11)13-8-10(9-14)2-3-12(13)15/h2-8H,15H2,1H3
InChIKeyLAZZOPRTYRKJBD-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.30
Rot. Bonds2

About 4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile

4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile (PubChem CID 115127265) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile
PubChem CID115127265
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile
SMILESCN(c1ccncc1)c1cc(C#N)ccc1N
InChIInChI=1S/C13H12N4/c1-17(11-4-6-16-7-5-11)13-8-10(9-14)2-3-12(13)15/h2-8H,15H2,1H3
InChIKeyLAZZOPRTYRKJBD-UHFFFAOYSA-N
XLogP2.30
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile
CID 115127241
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile
CID 115127257
4-amino-3-(N,2,4-trimethylanilino)benzonitrile
CID 104711826
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
CID 104711821
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661
4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
CID 104711992
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile (CID 115127265) is 4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile is CN(c1ccncc1)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile?
The InChIKey is LAZZOPRTYRKJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-17(11-4-6-16-7-5-11)13-8-10(9-14)2-3-12(13)15/h2-8H,15H2,1H3.
What are the key properties of 4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile?
4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile has a molecular weight of 224.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile is sourced from PubChem (CID 115127265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).