3,4-ditert-butylpyridine

C13H21N — CID 13244751

IUPAC3,4-ditert-butylpyridine
SMILESCC(C)(C)c1ccncc1C(C)(C)C
InChIInChI=1S/C13H21N/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-9H,1-6H3
InChIKeyNVQUMACQCJVKOB-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.68
Rot. Bonds

About 3,4-ditert-butylpyridine

3,4-ditert-butylpyridine (PubChem CID 13244751) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3,4-ditert-butylpyridine.

Molecular Properties

Compound Name3,4-ditert-butylpyridine
PubChem CID13244751
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3,4-ditert-butylpyridine
SMILESCC(C)(C)c1ccncc1C(C)(C)C
InChIInChI=1S/C13H21N/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-9H,1-6H3
InChIKeyNVQUMACQCJVKOB-UHFFFAOYSA-N
XLogP3.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butylpyridine?
The IUPAC name of 3,4-ditert-butylpyridine (CID 13244751) is 3,4-ditert-butylpyridine.
What is the SMILES notation for 3,4-ditert-butylpyridine?
The canonical SMILES for 3,4-ditert-butylpyridine is CC(C)(C)c1ccncc1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butylpyridine?
The InChIKey is NVQUMACQCJVKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-9H,1-6H3.
What are the key properties of 3,4-ditert-butylpyridine?
3,4-ditert-butylpyridine has a molecular weight of 191.32 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butylpyridine is sourced from PubChem (CID 13244751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).