4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine

C21H29N — CID 14883799

IUPAC4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine
SMILESCCc1cnccc1CCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N/c1-5-18-16-22-15-14-19(18)9-7-6-8-17-10-12-20(13-11-17)21(2,3)4/h10-16H,5-9H2,1-4H3
InChIKeyDQZCWFBFKRUNKP-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.51
Rot. Bonds6

About 4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine

4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine (PubChem CID 14883799) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine
PubChem CID14883799
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Name4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine
SMILESCCc1cnccc1CCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N/c1-5-18-16-22-15-14-19(18)9-7-6-8-17-10-12-20(13-11-17)21(2,3)4/h10-16H,5-9H2,1-4H3
InChIKeyDQZCWFBFKRUNKP-UHFFFAOYSA-N
XLogP5.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine?
The IUPAC name of 4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine (CID 14883799) is 4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine is CCc1cnccc1CCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine?
The InChIKey is DQZCWFBFKRUNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N/c1-5-18-16-22-15-14-19(18)9-7-6-8-17-10-12-20(13-11-17)21(2,3)4/h10-16H,5-9H2,1-4H3.
What are the key properties of 4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine?
4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine has a molecular weight of 295.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)butyl]-3-ethylpyridine is sourced from PubChem (CID 14883799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).