4-(4-tert-butylanilino)pyridine-2-carbonitrile

C16H17N3 — CID 62926534

IUPAC4-(4-tert-butylanilino)pyridine-2-carbonitrile
SMILESCC(C)(C)c1ccc(Nc2ccnc(C#N)c2)cc1
InChIInChI=1S/C16H17N3/c1-16(2,3)12-4-6-13(7-5-12)19-14-8-9-18-15(10-14)11-17/h4-10H,1-3H3,(H,18,19)
InChIKeyYLZDJCOUPDMPPC-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.99
Rot. Bonds2

About 4-(4-tert-butylanilino)pyridine-2-carbonitrile

4-(4-tert-butylanilino)pyridine-2-carbonitrile (PubChem CID 62926534) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(4-tert-butylanilino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butylanilino)pyridine-2-carbonitrile
PubChem CID62926534
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-(4-tert-butylanilino)pyridine-2-carbonitrile
SMILESCC(C)(C)c1ccc(Nc2ccnc(C#N)c2)cc1
InChIInChI=1S/C16H17N3/c1-16(2,3)12-4-6-13(7-5-12)19-14-8-9-18-15(10-14)11-17/h4-10H,1-3H3,(H,18,19)
InChIKeyYLZDJCOUPDMPPC-UHFFFAOYSA-N
XLogP3.99
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylanilino)pyridine-2-carbonitrile?
The IUPAC name of 4-(4-tert-butylanilino)pyridine-2-carbonitrile (CID 62926534) is 4-(4-tert-butylanilino)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(4-tert-butylanilino)pyridine-2-carbonitrile?
The canonical SMILES for 4-(4-tert-butylanilino)pyridine-2-carbonitrile is CC(C)(C)c1ccc(Nc2ccnc(C#N)c2)cc1.
What is the InChIKey of 4-(4-tert-butylanilino)pyridine-2-carbonitrile?
The InChIKey is YLZDJCOUPDMPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-16(2,3)12-4-6-13(7-5-12)19-14-8-9-18-15(10-14)11-17/h4-10H,1-3H3,(H,18,19).
What are the key properties of 4-(4-tert-butylanilino)pyridine-2-carbonitrile?
4-(4-tert-butylanilino)pyridine-2-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylanilino)pyridine-2-carbonitrile is sourced from PubChem (CID 62926534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).