2-(4-butan-2-ylanilino)pyridine-3-carbonitrile

C16H17N3 — CID 11842297

IUPAC2-(4-butan-2-ylanilino)pyridine-3-carbonitrile
SMILESCCC(C)c1ccc(Nc2ncccc2C#N)cc1
InChIInChI=1S/C16H17N3/c1-3-12(2)13-6-8-15(9-7-13)19-16-14(11-17)5-4-10-18-16/h4-10,12H,3H2,1-2H3,(H,18,19)
InChIKeyBVFMRMYKLFNXLT-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.21
Rot. Bonds4

About 2-(4-butan-2-ylanilino)pyridine-3-carbonitrile

2-(4-butan-2-ylanilino)pyridine-3-carbonitrile (PubChem CID 11842297) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(4-butan-2-ylanilino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-butan-2-ylanilino)pyridine-3-carbonitrile
PubChem CID11842297
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-(4-butan-2-ylanilino)pyridine-3-carbonitrile
SMILESCCC(C)c1ccc(Nc2ncccc2C#N)cc1
InChIInChI=1S/C16H17N3/c1-3-12(2)13-6-8-15(9-7-13)19-16-14(11-17)5-4-10-18-16/h4-10,12H,3H2,1-2H3,(H,18,19)
InChIKeyBVFMRMYKLFNXLT-UHFFFAOYSA-N
XLogP4.21
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylanilino)pyridine-3-carbonitrile?
The IUPAC name of 2-(4-butan-2-ylanilino)pyridine-3-carbonitrile (CID 11842297) is 2-(4-butan-2-ylanilino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-butan-2-ylanilino)pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-butan-2-ylanilino)pyridine-3-carbonitrile is CCC(C)c1ccc(Nc2ncccc2C#N)cc1.
What is the InChIKey of 2-(4-butan-2-ylanilino)pyridine-3-carbonitrile?
The InChIKey is BVFMRMYKLFNXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-3-12(2)13-6-8-15(9-7-13)19-16-14(11-17)5-4-10-18-16/h4-10,12H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-butan-2-ylanilino)pyridine-3-carbonitrile?
2-(4-butan-2-ylanilino)pyridine-3-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylanilino)pyridine-3-carbonitrile is sourced from PubChem (CID 11842297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).