4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine

C31H48N2 — CID 159957482

IUPAC4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine
SMILESCC(C)(C)c1ccnc(CC2CCCC2)c1.CC(C)(C)c1ccnc(CC2CCCCC2)c1
InChIInChI=1S/C16H25N.C15H23N/c1-16(2,3)14-9-10-17-15(12-14)11-13-7-5-4-6-8-13;1-15(2,3)13-8-9-16-14(11-13)10-12-6-4-5-7-12/h9-10,12-13H,4-8,11H2,1-3H3;8-9,11-12H,4-7,10H2,1-3H3
InChIKeyOCWZSSBBTAAMHU-UHFFFAOYSA-N
MW448.74 g/mol
LogP8.61
Rot. Bonds4

About 4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine

4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine (PubChem CID 159957482) has the molecular formula C31H48N2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine
PubChem CID159957482
Molecular FormulaC31H48N2
Molecular Weight448.74 g/mol
Exact Mass448.38
IUPAC Name4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine
SMILESCC(C)(C)c1ccnc(CC2CCCC2)c1.CC(C)(C)c1ccnc(CC2CCCCC2)c1
InChIInChI=1S/C16H25N.C15H23N/c1-16(2,3)14-9-10-17-15(12-14)11-13-7-5-4-6-8-13;1-15(2,3)13-8-9-16-14(11-13)10-12-6-4-5-7-12/h9-10,12-13H,4-8,11H2,1-3H3;8-9,11-12H,4-7,10H2,1-3H3
InChIKeyOCWZSSBBTAAMHU-UHFFFAOYSA-N
XLogP8.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine?
The IUPAC name of 4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine (CID 159957482) is 4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine.
What is the SMILES notation for 4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine?
The canonical SMILES for 4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine is CC(C)(C)c1ccnc(CC2CCCC2)c1.CC(C)(C)c1ccnc(CC2CCCCC2)c1.
What is the InChIKey of 4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine?
The InChIKey is OCWZSSBBTAAMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N.C15H23N/c1-16(2,3)14-9-10-17-15(12-14)11-13-7-5-4-6-8-13;1-15(2,3)13-8-9-16-14(11-13)10-12-6-4-5-7-12/h9-10,12-13H,4-8,11H2,1-3H3;8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine?
4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine has a molecular weight of 448.74 g/mol, XLogP of 8.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine is sourced from PubChem (CID 159957482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).