5-benzyl-1-butyl-2,3-dimethylpyrrole

C17H23N — CID 10681586

IUPAC5-benzyl-1-butyl-2,3-dimethylpyrrole
SMILESCCCCn1c(Cc2ccccc2)cc(C)c1C
InChIInChI=1S/C17H23N/c1-4-5-11-18-15(3)14(2)12-17(18)13-16-9-7-6-8-10-16/h6-10,12H,4-5,11,13H2,1-3H3
InChIKeyWIZBYCKQCMUWHK-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.50
Rot. Bonds5

About 5-benzyl-1-butyl-2,3-dimethylpyrrole

5-benzyl-1-butyl-2,3-dimethylpyrrole (PubChem CID 10681586) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 5-benzyl-1-butyl-2,3-dimethylpyrrole.

Molecular Properties

Compound Name5-benzyl-1-butyl-2,3-dimethylpyrrole
PubChem CID10681586
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name5-benzyl-1-butyl-2,3-dimethylpyrrole
SMILESCCCCn1c(Cc2ccccc2)cc(C)c1C
InChIInChI=1S/C17H23N/c1-4-5-11-18-15(3)14(2)12-17(18)13-16-9-7-6-8-10-16/h6-10,12H,4-5,11,13H2,1-3H3
InChIKeyWIZBYCKQCMUWHK-UHFFFAOYSA-N
XLogP4.50
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-butyl-2,3-dimethylpyrrole?
The IUPAC name of 5-benzyl-1-butyl-2,3-dimethylpyrrole (CID 10681586) is 5-benzyl-1-butyl-2,3-dimethylpyrrole.
What is the SMILES notation for 5-benzyl-1-butyl-2,3-dimethylpyrrole?
The canonical SMILES for 5-benzyl-1-butyl-2,3-dimethylpyrrole is CCCCn1c(Cc2ccccc2)cc(C)c1C.
What is the InChIKey of 5-benzyl-1-butyl-2,3-dimethylpyrrole?
The InChIKey is WIZBYCKQCMUWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-4-5-11-18-15(3)14(2)12-17(18)13-16-9-7-6-8-10-16/h6-10,12H,4-5,11,13H2,1-3H3.
What are the key properties of 5-benzyl-1-butyl-2,3-dimethylpyrrole?
5-benzyl-1-butyl-2,3-dimethylpyrrole has a molecular weight of 241.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-butyl-2,3-dimethylpyrrole is sourced from PubChem (CID 10681586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).