4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole

C13H23N — CID 147509642

IUPAC4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole
SMILESCC1=C(C(C)(C)C)C(CC(C)C)=NC1
InChIInChI=1S/C13H23N/c1-9(2)7-11-12(13(4,5)6)10(3)8-14-11/h9H,7-8H2,1-6H3
InChIKeyFJAUIPSHVPFBJU-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.85
Rot. Bonds2

About 4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole

4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole (PubChem CID 147509642) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole
PubChem CID147509642
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole
SMILESCC1=C(C(C)(C)C)C(CC(C)C)=NC1
InChIInChI=1S/C13H23N/c1-9(2)7-11-12(13(4,5)6)10(3)8-14-11/h9H,7-8H2,1-6H3
InChIKeyFJAUIPSHVPFBJU-UHFFFAOYSA-N
XLogP3.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole?
The IUPAC name of 4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole (CID 147509642) is 4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole is CC1=C(C(C)(C)C)C(CC(C)C)=NC1.
What is the InChIKey of 4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole?
The InChIKey is FJAUIPSHVPFBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-9(2)7-11-12(13(4,5)6)10(3)8-14-11/h9H,7-8H2,1-6H3.
What are the key properties of 4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole?
4-tert-butyl-3-methyl-5-(2-methylpropyl)-2H-pyrrole has a molecular weight of 193.33 g/mol, XLogP of 3.85, 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-methyl-5-(2-methylpropyl)-2H-pyrrole is sourced from PubChem (CID 147509642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).