2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole

C14H25N — CID 139460131

IUPAC2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole
SMILESCC(C)(C)CCc1c[nH]c(C(C)(C)C)c1
InChIInChI=1S/C14H25N/c1-13(2,3)8-7-11-9-12(15-10-11)14(4,5)6/h9-10,15H,7-8H2,1-6H3
InChIKeyMDRNKFBIPPSJOC-UHFFFAOYSA-N
MW207.36 g/mol
LogP4.29
Rot. Bonds2

About 2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole

2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole (PubChem CID 139460131) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is 2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole
PubChem CID139460131
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Name2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole
SMILESCC(C)(C)CCc1c[nH]c(C(C)(C)C)c1
InChIInChI=1S/C14H25N/c1-13(2,3)8-7-11-9-12(15-10-11)14(4,5)6/h9-10,15H,7-8H2,1-6H3
InChIKeyMDRNKFBIPPSJOC-UHFFFAOYSA-N
XLogP4.29
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole?
The IUPAC name of 2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole (CID 139460131) is 2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole.
What is the SMILES notation for 2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole?
The canonical SMILES for 2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole is CC(C)(C)CCc1c[nH]c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole?
The InChIKey is MDRNKFBIPPSJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N/c1-13(2,3)8-7-11-9-12(15-10-11)14(4,5)6/h9-10,15H,7-8H2,1-6H3.
What are the key properties of 2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole?
2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole has a molecular weight of 207.36 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole is sourced from PubChem (CID 139460131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).