1-butyl-3-ethyl-2,4-dimethylpyrrole

C12H21N — CID 10487594

IUPAC1-butyl-3-ethyl-2,4-dimethylpyrrole
SMILESCCCCn1cc(C)c(CC)c1C
InChIInChI=1S/C12H21N/c1-5-7-8-13-9-10(3)12(6-2)11(13)4/h9H,5-8H2,1-4H3
InChIKeyIZEPVPMOSCBCRI-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.47
Rot. Bonds4

About 1-butyl-3-ethyl-2,4-dimethylpyrrole

1-butyl-3-ethyl-2,4-dimethylpyrrole (PubChem CID 10487594) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2,4-dimethylpyrrole.

Molecular Properties

Compound Name1-butyl-3-ethyl-2,4-dimethylpyrrole
PubChem CID10487594
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-butyl-3-ethyl-2,4-dimethylpyrrole
SMILESCCCCn1cc(C)c(CC)c1C
InChIInChI=1S/C12H21N/c1-5-7-8-13-9-10(3)12(6-2)11(13)4/h9H,5-8H2,1-4H3
InChIKeyIZEPVPMOSCBCRI-UHFFFAOYSA-N
XLogP3.47
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2,4-dimethylpyrrole?
The IUPAC name of 1-butyl-3-ethyl-2,4-dimethylpyrrole (CID 10487594) is 1-butyl-3-ethyl-2,4-dimethylpyrrole.
What is the SMILES notation for 1-butyl-3-ethyl-2,4-dimethylpyrrole?
The canonical SMILES for 1-butyl-3-ethyl-2,4-dimethylpyrrole is CCCCn1cc(C)c(CC)c1C.
What is the InChIKey of 1-butyl-3-ethyl-2,4-dimethylpyrrole?
The InChIKey is IZEPVPMOSCBCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-7-8-13-9-10(3)12(6-2)11(13)4/h9H,5-8H2,1-4H3.
What are the key properties of 1-butyl-3-ethyl-2,4-dimethylpyrrole?
1-butyl-3-ethyl-2,4-dimethylpyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2,4-dimethylpyrrole is sourced from PubChem (CID 10487594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).