2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile

C22H19ClN2 — CID 70448206

IUPAC2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile
SMILESCC(C#N)(c1cccc(Cl)c1)C(Cc1cccnc1)c1ccccc1
InChIInChI=1S/C22H19ClN2/c1-22(16-24,19-10-5-11-20(23)14-19)21(18-8-3-2-4-9-18)13-17-7-6-12-25-15-17/h2-12,14-15,21H,13H2,1H3
InChIKeyDZBOBGMEGPVGPO-UHFFFAOYSA-N
MW346.86 g/mol
LogP5.54
Rot. Bonds5

About 2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile

2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile (PubChem CID 70448206) has the molecular formula C22H19ClN2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile
PubChem CID70448206
Molecular FormulaC22H19ClN2
Molecular Weight346.86 g/mol
Exact Mass346.12
IUPAC Name2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile
SMILESCC(C#N)(c1cccc(Cl)c1)C(Cc1cccnc1)c1ccccc1
InChIInChI=1S/C22H19ClN2/c1-22(16-24,19-10-5-11-20(23)14-19)21(18-8-3-2-4-9-18)13-17-7-6-12-25-15-17/h2-12,14-15,21H,13H2,1H3
InChIKeyDZBOBGMEGPVGPO-UHFFFAOYSA-N
XLogP5.54
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile (CID 70448206) is 2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile is CC(C#N)(c1cccc(Cl)c1)C(Cc1cccnc1)c1ccccc1.
What is the InChIKey of 2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile?
The InChIKey is DZBOBGMEGPVGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2/c1-22(16-24,19-10-5-11-20(23)14-19)21(18-8-3-2-4-9-18)13-17-7-6-12-25-15-17/h2-12,14-15,21H,13H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile?
2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile has a molecular weight of 346.86 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile is sourced from PubChem (CID 70448206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).