2,5-dimethyl-1-(3-phenylbutyl)pyrrole

C16H21N — CID 55188447

IUPAC2,5-dimethyl-1-(3-phenylbutyl)pyrrole
SMILESCc1ccc(C)n1CCC(C)c1ccccc1
InChIInChI=1S/C16H21N/c1-13(16-7-5-4-6-8-16)11-12-17-14(2)9-10-15(17)3/h4-10,13H,11-12H2,1-3H3
InChIKeyJMNXWVGQSKLYTK-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.30
Rot. Bonds4

About 2,5-dimethyl-1-(3-phenylbutyl)pyrrole

2,5-dimethyl-1-(3-phenylbutyl)pyrrole (PubChem CID 55188447) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-phenylbutyl)pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-phenylbutyl)pyrrole
PubChem CID55188447
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name2,5-dimethyl-1-(3-phenylbutyl)pyrrole
SMILESCc1ccc(C)n1CCC(C)c1ccccc1
InChIInChI=1S/C16H21N/c1-13(16-7-5-4-6-8-16)11-12-17-14(2)9-10-15(17)3/h4-10,13H,11-12H2,1-3H3
InChIKeyJMNXWVGQSKLYTK-UHFFFAOYSA-N
XLogP4.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-phenylbutyl)pyrrole?
The IUPAC name of 2,5-dimethyl-1-(3-phenylbutyl)pyrrole (CID 55188447) is 2,5-dimethyl-1-(3-phenylbutyl)pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-(3-phenylbutyl)pyrrole?
The canonical SMILES for 2,5-dimethyl-1-(3-phenylbutyl)pyrrole is Cc1ccc(C)n1CCC(C)c1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-(3-phenylbutyl)pyrrole?
The InChIKey is JMNXWVGQSKLYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-13(16-7-5-4-6-8-16)11-12-17-14(2)9-10-15(17)3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-(3-phenylbutyl)pyrrole?
2,5-dimethyl-1-(3-phenylbutyl)pyrrole has a molecular weight of 227.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-phenylbutyl)pyrrole is sourced from PubChem (CID 55188447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).