4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole

C12H21N — CID 58477488

IUPAC4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole
SMILESCC(C)CC1=C(C(C)(C)C)C=NC1
InChIInChI=1S/C12H21N/c1-9(2)6-10-7-13-8-11(10)12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyPKNWIVYYRRLAQO-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.46
Rot. Bonds2

About 4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole

4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole (PubChem CID 58477488) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole
PubChem CID58477488
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole
SMILESCC(C)CC1=C(C(C)(C)C)C=NC1
InChIInChI=1S/C12H21N/c1-9(2)6-10-7-13-8-11(10)12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyPKNWIVYYRRLAQO-UHFFFAOYSA-N
XLogP3.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-di(propan-2-yl)-2H-pyrrole
CID 22891106
3,4-ditert-butyl-2H-pyrrole
CID 58099971
3-(2,2-dimethylpropyl)-2H-pyrrole
CID 58234721
4-tert-butyl-3-ethyl-2H-pyrrole
CID 58477473
4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole
CID 58477507
4-(2,2-dimethylpropyl)-2H-pyrrole
CID 89113097
4-tert-butyl-3-cyclopropyl-2H-pyrrole
CID 89982336
4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole
CID 118941247
3-Ethyl-5-methyl-4-propan-2-yl-2,3-dihydropyridine
CID 123632856
5-Tert-butyl-1,4,5,6-tetrahydrocyclopenta[c]pyrrole
CID 129061175
4-tert-butyl-3-propan-2-yl-2H-pyrrole
CID 134237191
3-tert-butyl-4-cyclopropyl-2H-pyrrole
CID 148350237

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole?
The IUPAC name of 4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole (CID 58477488) is 4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole is CC(C)CC1=C(C(C)(C)C)C=NC1.
What is the InChIKey of 4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole?
The InChIKey is PKNWIVYYRRLAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9(2)6-10-7-13-8-11(10)12(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole?
4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole is sourced from PubChem (CID 58477488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).