4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine

C18H18N2 — CID 804638

IUPAC4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine
SMILESCc1ccc(C)n1-c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C18H18N2/c1-14-3-4-15(2)20(14)18-7-5-16(6-8-18)13-17-9-11-19-12-10-17/h3-12H,13H2,1-2H3
InChIKeyDVZBAQQVUODCFY-UHFFFAOYSA-N
MW262.36 g/mol
LogP4.08
Rot. Bonds3

About 4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine

4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine (PubChem CID 804638) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine
PubChem CID804638
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine
SMILESCc1ccc(C)n1-c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C18H18N2/c1-14-3-4-15(2)20(14)18-7-5-16(6-8-18)13-17-9-11-19-12-10-17/h3-12H,13H2,1-2H3
InChIKeyDVZBAQQVUODCFY-UHFFFAOYSA-N
XLogP4.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine?
The IUPAC name of 4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine (CID 804638) is 4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine.
What is the SMILES notation for 4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine?
The canonical SMILES for 4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine is Cc1ccc(C)n1-c1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine?
The InChIKey is DVZBAQQVUODCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-14-3-4-15(2)20(14)18-7-5-16(6-8-18)13-17-9-11-19-12-10-17/h3-12H,13H2,1-2H3.
What are the key properties of 4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine?
4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine has a molecular weight of 262.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine is sourced from PubChem (CID 804638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).