1-ethyl-2,4-di(propan-2-yl)pyrrole

C12H21N — CID 146252795

IUPAC1-ethyl-2,4-di(propan-2-yl)pyrrole
SMILESCCn1cc(C(C)C)cc1C(C)C
InChIInChI=1S/C12H21N/c1-6-13-8-11(9(2)3)7-12(13)10(4)5/h7-10H,6H2,1-5H3
InChIKeyKZSHIPWMZUFMHG-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.75
Rot. Bonds3

About 1-ethyl-2,4-di(propan-2-yl)pyrrole

1-ethyl-2,4-di(propan-2-yl)pyrrole (PubChem CID 146252795) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-ethyl-2,4-di(propan-2-yl)pyrrole.

Molecular Properties

Compound Name1-ethyl-2,4-di(propan-2-yl)pyrrole
PubChem CID146252795
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-ethyl-2,4-di(propan-2-yl)pyrrole
SMILESCCn1cc(C(C)C)cc1C(C)C
InChIInChI=1S/C12H21N/c1-6-13-8-11(9(2)3)7-12(13)10(4)5/h7-10H,6H2,1-5H3
InChIKeyKZSHIPWMZUFMHG-UHFFFAOYSA-N
XLogP3.75
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-ethyl-2,4-di(propan-2-yl)pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-di(propan-2-yl)pyrrole?
The IUPAC name of 1-ethyl-2,4-di(propan-2-yl)pyrrole (CID 146252795) is 1-ethyl-2,4-di(propan-2-yl)pyrrole.
What is the SMILES notation for 1-ethyl-2,4-di(propan-2-yl)pyrrole?
The canonical SMILES for 1-ethyl-2,4-di(propan-2-yl)pyrrole is CCn1cc(C(C)C)cc1C(C)C.
What is the InChIKey of 1-ethyl-2,4-di(propan-2-yl)pyrrole?
The InChIKey is KZSHIPWMZUFMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-6-13-8-11(9(2)3)7-12(13)10(4)5/h7-10H,6H2,1-5H3.
What are the key properties of 1-ethyl-2,4-di(propan-2-yl)pyrrole?
1-ethyl-2,4-di(propan-2-yl)pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4-di(propan-2-yl)pyrrole is sourced from PubChem (CID 146252795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).