4-[(4-methyl-3-pyridinyl)amino]benzonitrile

C13H11N3 — CID 55220100

IUPAC4-[(4-methyl-3-pyridinyl)amino]benzonitrile
SMILESCc1ccncc1Nc1ccc(C#N)cc1
InChIInChI=1S/C13H11N3/c1-10-6-7-15-9-13(10)16-12-4-2-11(8-14)3-5-12/h2-7,9,16H,1H3
InChIKeyMNWNTKMOELXGEE-UHFFFAOYSA-N
MW209.25 g/mol
LogP3.01
Rot. Bonds2

About 4-[(4-methyl-3-pyridinyl)amino]benzonitrile

4-[(4-methyl-3-pyridinyl)amino]benzonitrile (PubChem CID 55220100) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-[(4-methyl-3-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-3-pyridinyl)amino]benzonitrile
PubChem CID55220100
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name4-[(4-methyl-3-pyridinyl)amino]benzonitrile
SMILESCc1ccncc1Nc1ccc(C#N)cc1
InChIInChI=1S/C13H11N3/c1-10-6-7-15-9-13(10)16-12-4-2-11(8-14)3-5-12/h2-7,9,16H,1H3
InChIKeyMNWNTKMOELXGEE-UHFFFAOYSA-N
XLogP3.01
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-pyridinyl)amino]benzonitrile?
The IUPAC name of 4-[(4-methyl-3-pyridinyl)amino]benzonitrile (CID 55220100) is 4-[(4-methyl-3-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-3-pyridinyl)amino]benzonitrile?
The canonical SMILES for 4-[(4-methyl-3-pyridinyl)amino]benzonitrile is Cc1ccncc1Nc1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-methyl-3-pyridinyl)amino]benzonitrile?
The InChIKey is MNWNTKMOELXGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-10-6-7-15-9-13(10)16-12-4-2-11(8-14)3-5-12/h2-7,9,16H,1H3.
What are the key properties of 4-[(4-methyl-3-pyridinyl)amino]benzonitrile?
4-[(4-methyl-3-pyridinyl)amino]benzonitrile has a molecular weight of 209.25 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 55220100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).