2-butyl-4-tert-butyl-1H-pyrrole

C12H21N — CID 155369940

IUPAC2-butyl-4-tert-butyl-1H-pyrrole
SMILESCCCCc1cc(C(C)(C)C)c[nH]1
InChIInChI=1S/C12H21N/c1-5-6-7-11-8-10(9-13-11)12(2,3)4/h8-9,13H,5-7H2,1-4H3
InChIKeyAUWFPWUPLBBKJV-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.65
Rot. Bonds3

About 2-butyl-4-tert-butyl-1H-pyrrole

2-butyl-4-tert-butyl-1H-pyrrole (PubChem CID 155369940) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-butyl-4-tert-butyl-1H-pyrrole.

Molecular Properties

Compound Name2-butyl-4-tert-butyl-1H-pyrrole
PubChem CID155369940
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2-butyl-4-tert-butyl-1H-pyrrole
SMILESCCCCc1cc(C(C)(C)C)c[nH]1
InChIInChI=1S/C12H21N/c1-5-6-7-11-8-10(9-13-11)12(2,3)4/h8-9,13H,5-7H2,1-4H3
InChIKeyAUWFPWUPLBBKJV-UHFFFAOYSA-N
XLogP3.65
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

5-butyl-N,N-dimethyl-1H-pyrrol-3-amine
CID 174965958
1,5-dibutyl-3-tert-butylbenzene
CID 140589363
3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid
CID 83946399
2-butyl-4,6-ditert-butylaniline
CID 167227063
methyl 5-butyl-1H-pyrazole-3-carboxylate
CID 82634404
3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid
CID 59933740
3-chloro-5-(6-heptyl-4-oxo-1H-pyridin-3-yl)-2,6-dimethyl-1H-pyridin-4-one;hydrochloride
CID 11847707
4-butyl-2,6-ditert-butylphenol
CID 158079570
5-hexyl-1H-imidazole
CID 14225142
5-butyl-2-methyl-1H-imidazole;phosphane;hydrochloride
CID 70249249
1-bromo-4-tert-butyl-2-propylbenzene
CID 174167812
4-pentyl-1,3-dihydroimidazole-2-thione
CID 24839030

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-tert-butyl-1H-pyrrole?
The IUPAC name of 2-butyl-4-tert-butyl-1H-pyrrole (CID 155369940) is 2-butyl-4-tert-butyl-1H-pyrrole.
What is the SMILES notation for 2-butyl-4-tert-butyl-1H-pyrrole?
The canonical SMILES for 2-butyl-4-tert-butyl-1H-pyrrole is CCCCc1cc(C(C)(C)C)c[nH]1.
What is the InChIKey of 2-butyl-4-tert-butyl-1H-pyrrole?
The InChIKey is AUWFPWUPLBBKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-6-7-11-8-10(9-13-11)12(2,3)4/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 2-butyl-4-tert-butyl-1H-pyrrole?
2-butyl-4-tert-butyl-1H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-tert-butyl-1H-pyrrole is sourced from PubChem (CID 155369940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).