2-amino-5-(pyridin-4-ylmethylamino)benzonitrile

C13H12N4 — CID 113323799

IUPAC2-amino-5-(pyridin-4-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2ccncc2)ccc1N
InChIInChI=1S/C13H12N4/c14-8-11-7-12(1-2-13(11)15)17-9-10-3-5-16-6-4-10/h1-7,17H,9,15H2
InChIKeyMOTRERPZNLBHII-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.15
Rot. Bonds3

About 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile

2-amino-5-(pyridin-4-ylmethylamino)benzonitrile (PubChem CID 113323799) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(pyridin-4-ylmethylamino)benzonitrile
PubChem CID113323799
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name2-amino-5-(pyridin-4-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2ccncc2)ccc1N
InChIInChI=1S/C13H12N4/c14-8-11-7-12(1-2-13(11)15)17-9-10-3-5-16-6-4-10/h1-7,17H,9,15H2
InChIKeyMOTRERPZNLBHII-UHFFFAOYSA-N
XLogP2.15
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(pyridin-4-ylmethylamino)benzonitrile
CID 81274455
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 113323939
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956
2-amino-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 113323900
2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113323976
2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668286
2-(4-amino-3-cyanoanilino)ethylurea
CID 83115999
2-amino-5-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106290007
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile?
The IUPAC name of 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile (CID 113323799) is 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile?
The canonical SMILES for 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile is N#Cc1cc(NCc2ccncc2)ccc1N.
What is the InChIKey of 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile?
The InChIKey is MOTRERPZNLBHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-8-11-7-12(1-2-13(11)15)17-9-10-3-5-16-6-4-10/h1-7,17H,9,15H2.
What are the key properties of 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile?
2-amino-5-(pyridin-4-ylmethylamino)benzonitrile has a molecular weight of 224.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(pyridin-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 113323799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).