4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine

C22H27N — CID 140722904

IUPAC4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine
SMILESCC(C)(C)c1ccc(-c2cc(C3CC4CCC3C4)ccn2)cc1
InChIInChI=1S/C22H27N/c1-22(2,3)19-8-6-16(7-9-19)21-14-18(10-11-23-21)20-13-15-4-5-17(20)12-15/h6-11,14-15,17,20H,4-5,12-13H2,1-3H3
InChIKeyQKFFCIGFJFHKAF-UHFFFAOYSA-N
MW305.47 g/mol
LogP5.95
Rot. Bonds2

About 4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine

4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine (PubChem CID 140722904) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine
PubChem CID140722904
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine
SMILESCC(C)(C)c1ccc(-c2cc(C3CC4CCC3C4)ccn2)cc1
InChIInChI=1S/C22H27N/c1-22(2,3)19-8-6-16(7-9-19)21-14-18(10-11-23-21)20-13-15-4-5-17(20)12-15/h6-11,14-15,17,20H,4-5,12-13H2,1-3H3
InChIKeyQKFFCIGFJFHKAF-UHFFFAOYSA-N
XLogP5.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine (CID 140722904) is 4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine is CC(C)(C)c1ccc(-c2cc(C3CC4CCC3C4)ccn2)cc1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine?
The InChIKey is QKFFCIGFJFHKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N/c1-22(2,3)19-8-6-16(7-9-19)21-14-18(10-11-23-21)20-13-15-4-5-17(20)12-15/h6-11,14-15,17,20H,4-5,12-13H2,1-3H3.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine?
4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine has a molecular weight of 305.47 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyl)-2-(4-tert-butylphenyl)pyridine is sourced from PubChem (CID 140722904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).