2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile

C22H22N4 — CID 153397361

IUPAC2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile
SMILESCCCN(Cc1ccccc1)c1cc(N)cc(-c2ccccc2C#N)n1
InChIInChI=1S/C22H22N4/c1-2-12-26(16-17-8-4-3-5-9-17)22-14-19(24)13-21(25-22)20-11-7-6-10-18(20)15-23/h3-11,13-14H,2,12,16H2,1H3,(H2,24,25)
InChIKeyMJETUNHHESYRBO-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.62
Rot. Bonds6

About 2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile

2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile (PubChem CID 153397361) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile
PubChem CID153397361
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile
SMILESCCCN(Cc1ccccc1)c1cc(N)cc(-c2ccccc2C#N)n1
InChIInChI=1S/C22H22N4/c1-2-12-26(16-17-8-4-3-5-9-17)22-14-19(24)13-21(25-22)20-11-7-6-10-18(20)15-23/h3-11,13-14H,2,12,16H2,1H3,(H2,24,25)
InChIKeyMJETUNHHESYRBO-UHFFFAOYSA-N
XLogP4.62
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile?
The IUPAC name of 2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile (CID 153397361) is 2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile is CCCN(Cc1ccccc1)c1cc(N)cc(-c2ccccc2C#N)n1.
What is the InChIKey of 2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile?
The InChIKey is MJETUNHHESYRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c1-2-12-26(16-17-8-4-3-5-9-17)22-14-19(24)13-21(25-22)20-11-7-6-10-18(20)15-23/h3-11,13-14H,2,12,16H2,1H3,(H2,24,25).
What are the key properties of 2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile?
2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile has a molecular weight of 342.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 153397361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).