4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile

C16H16N4 — CID 91068852

IUPAC4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile
SMILES[H]/N=C(\C)CNc1cc(-c2ccc(C#N)cc2C)ccn1
InChIInChI=1S/C16H16N4/c1-11-7-13(9-17)3-4-15(11)14-5-6-19-16(8-14)20-10-12(2)18/h3-8,18H,10H2,1-2H3,(H,19,20)/b18-12+
InChIKeyLZSMTUMYHAJMJR-LDADJPATSA-N
MW264.33 g/mol
LogP3.38
Rot. Bonds4

About 4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile

4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile (PubChem CID 91068852) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile
PubChem CID91068852
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile
SMILES[H]/N=C(\C)CNc1cc(-c2ccc(C#N)cc2C)ccn1
InChIInChI=1S/C16H16N4/c1-11-7-13(9-17)3-4-15(11)14-5-6-19-16(8-14)20-10-12(2)18/h3-8,18H,10H2,1-2H3,(H,19,20)/b18-12+
InChIKeyLZSMTUMYHAJMJR-LDADJPATSA-N
XLogP3.38
TPSA72.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 143979739
4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 89082807
3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile
CID 136625785
4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 143979737
2-(2-methylpropylamino)pyridine-4-carbonitrile
CID 24707878
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
2-(2-hydroxyethylamino)pyridine-4-carbonitrile
CID 22309035
2-[(1-hydroxycycloheptyl)methylamino]pyridine-4-carbonitrile
CID 65122274
2-(pent-3-ynylamino)pyridine-4-carbonitrile
CID 116644253
2-[(2-amino-2-methylpropyl)amino]pyridine-4-carbonitrile
CID 115303626
2-(3-methylpentan-3-ylamino)pyridine-4-carbonitrile
CID 106328947

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile (CID 91068852) is 4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile is [H]/N=C(\C)CNc1cc(-c2ccc(C#N)cc2C)ccn1.
What is the InChIKey of 4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile?
The InChIKey is LZSMTUMYHAJMJR-LDADJPATSA-N. The full InChI is InChI=1S/C16H16N4/c1-11-7-13(9-17)3-4-15(11)14-5-6-19-16(8-14)20-10-12(2)18/h3-8,18H,10H2,1-2H3,(H,19,20)/b18-12+.
What are the key properties of 4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile?
4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile is sourced from PubChem (CID 91068852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).