4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile

C22H21N3 — CID 166471244

IUPAC4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile
SMILESCC(C)Cc1ccc(Nc2ccc(-c3ccc(C#N)cc3)cn2)cc1
InChIInChI=1S/C22H21N3/c1-16(2)13-17-5-10-21(11-6-17)25-22-12-9-20(15-24-22)19-7-3-18(14-23)4-8-19/h3-12,15-16H,13H2,1-2H3,(H,24,25)
InChIKeyOKIMUIFXIQTMST-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.56
Rot. Bonds5

About 4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile

4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile (PubChem CID 166471244) has the molecular formula C22H21N3 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile
PubChem CID166471244
Molecular FormulaC22H21N3
Molecular Weight327.43 g/mol
Exact Mass327.17
IUPAC Name4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile
SMILESCC(C)Cc1ccc(Nc2ccc(-c3ccc(C#N)cc3)cn2)cc1
InChIInChI=1S/C22H21N3/c1-16(2)13-17-5-10-21(11-6-17)25-22-12-9-20(15-24-22)19-7-3-18(14-23)4-8-19/h3-12,15-16H,13H2,1-2H3,(H,24,25)
InChIKeyOKIMUIFXIQTMST-UHFFFAOYSA-N
XLogP5.56
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(4-cyanoanilino)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 113022901
4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865429
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
N-methyl-4-[4-(2-methylpropyl)phenyl]aniline
CID 116962445
N-[5-(4-cyanoanilino)-2-pyridinyl]-4-ethylbenzenesulfonamide
CID 113037323
N-[6-(4-cyanoanilino)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
CID 113022925
N-(4-acetamidophenyl)-6-(4-cyanoanilino)pyridine-3-carboxamide
CID 109164577
5-[4-(2-methylpropyl)phenyl]-1H-imidazole-2-carbonitrile
CID 116879850
4-[(4-amino-5-methyl-2-pyridinyl)amino]benzonitrile
CID 83266611
6-methyl-2-N-[4-(2-methylpropyl)phenyl]pyridine-2,5-diamine
CID 115147540
6-(4-methylpentan-2-ylamino)pyridine-3-carbonitrile
CID 43372308
6-[(6-methoxy-3-pyridinyl)amino]pyridine-3-carbonitrile
CID 24691649

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile (CID 166471244) is 4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile is CC(C)Cc1ccc(Nc2ccc(-c3ccc(C#N)cc3)cn2)cc1.
What is the InChIKey of 4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile?
The InChIKey is OKIMUIFXIQTMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3/c1-16(2)13-17-5-10-21(11-6-17)25-22-12-9-20(15-24-22)19-7-3-18(14-23)4-8-19/h3-12,15-16H,13H2,1-2H3,(H,24,25).
What are the key properties of 4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile?
4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2-methylpropyl)anilino]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 166471244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).