4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile

C16H18N4 — CID 115127355

IUPAC4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile
SMILESCC(C)(CNc1cc(C#N)ccc1N)c1ccncc1
InChIInChI=1S/C16H18N4/c1-16(2,13-5-7-19-8-6-13)11-20-15-9-12(10-17)3-4-14(15)18/h3-9,20H,11,18H2,1-2H3
InChIKeyZVXCEJHAEYNBTL-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.93
Rot. Bonds4

About 4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile

4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile (PubChem CID 115127355) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile
PubChem CID115127355
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile
SMILESCC(C)(CNc1cc(C#N)ccc1N)c1ccncc1
InChIInChI=1S/C16H18N4/c1-16(2,13-5-7-19-8-6-13)11-20-15-9-12(10-17)3-4-14(15)18/h3-9,20H,11,18H2,1-2H3
InChIKeyZVXCEJHAEYNBTL-UHFFFAOYSA-N
XLogP2.93
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
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CID 90220259
4-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
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3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
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4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile
CID 104712294
4-amino-3-(3-hydroxybutylamino)benzonitrile
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4-amino-3-(propan-2-ylamino)benzonitrile
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CID 106369993

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile (CID 115127355) is 4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile is CC(C)(CNc1cc(C#N)ccc1N)c1ccncc1.
What is the InChIKey of 4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile?
The InChIKey is ZVXCEJHAEYNBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-16(2,13-5-7-19-8-6-13)11-20-15-9-12(10-17)3-4-14(15)18/h3-9,20H,11,18H2,1-2H3.
What are the key properties of 4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile?
4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile is sourced from PubChem (CID 115127355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).