1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane

C24H48N2 — CID 145450130

IUPAC1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane
SMILESCC.CC(C)(C)N1C=CC(C)(C)C1(C)C.CC1(C)C=CN(C(C)(C)C)C1
InChIInChI=1S/C12H23N.C10H19N.C2H6/c1-10(2,3)13-9-8-11(4,5)12(13,6)7;1-9(2,3)11-7-6-10(4,5)8-11;1-2/h8-9H,1-7H3;6-7H,8H2,1-5H3;1-2H3
InChIKeyBRDFPUNVXWBRPA-UHFFFAOYSA-N
MW364.66 g/mol
LogP7.09
Rot. Bonds

About 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane

1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane (PubChem CID 145450130) has the molecular formula C24H48N2 and a molecular weight of 364.66 g/mol. Its IUPAC name is 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane.

Molecular Properties

Compound Name1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane
PubChem CID145450130
Molecular FormulaC24H48N2
Molecular Weight364.66 g/mol
Exact Mass364.38
IUPAC Name1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane
SMILESCC.CC(C)(C)N1C=CC(C)(C)C1(C)C.CC1(C)C=CN(C(C)(C)C)C1
InChIInChI=1S/C12H23N.C10H19N.C2H6/c1-10(2,3)13-9-8-11(4,5)12(13,6)7;1-9(2,3)11-7-6-10(4,5)8-11;1-2/h8-9H,1-7H3;6-7H,8H2,1-5H3;1-2H3
InChIKeyBRDFPUNVXWBRPA-UHFFFAOYSA-N
XLogP7.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane?
The IUPAC name of 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane (CID 145450130) is 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane.
What is the SMILES notation for 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane?
The canonical SMILES for 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane is CC.CC(C)(C)N1C=CC(C)(C)C1(C)C.CC1(C)C=CN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane?
The InChIKey is BRDFPUNVXWBRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C10H19N.C2H6/c1-10(2,3)13-9-8-11(4,5)12(13,6)7;1-9(2,3)11-7-6-10(4,5)8-11;1-2/h8-9H,1-7H3;6-7H,8H2,1-5H3;1-2H3.
What are the key properties of 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane?
1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane has a molecular weight of 364.66 g/mol, XLogP of 7.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole;ethane is sourced from PubChem (CID 145450130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).