1-benzyl-3-tert-butylpyrrole

C15H19N — CID 15809073

IUPAC1-benzyl-3-tert-butylpyrrole
SMILESCC(C)(C)c1ccn(Cc2ccccc2)c1
InChIInChI=1S/C15H19N/c1-15(2,3)14-9-10-16(12-14)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3
InChIKeyQZGRIILUEHOPEO-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.83
Rot. Bonds2

About 1-benzyl-3-tert-butylpyrrole

1-benzyl-3-tert-butylpyrrole (PubChem CID 15809073) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-benzyl-3-tert-butylpyrrole.

Molecular Properties

Compound Name1-benzyl-3-tert-butylpyrrole
PubChem CID15809073
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name1-benzyl-3-tert-butylpyrrole
SMILESCC(C)(C)c1ccn(Cc2ccccc2)c1
InChIInChI=1S/C15H19N/c1-15(2,3)14-9-10-16(12-14)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3
InChIKeyQZGRIILUEHOPEO-UHFFFAOYSA-N
XLogP3.83
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-benzyl-3-tert-butylpyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butylpyrrole?
The IUPAC name of 1-benzyl-3-tert-butylpyrrole (CID 15809073) is 1-benzyl-3-tert-butylpyrrole.
What is the SMILES notation for 1-benzyl-3-tert-butylpyrrole?
The canonical SMILES for 1-benzyl-3-tert-butylpyrrole is CC(C)(C)c1ccn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-tert-butylpyrrole?
The InChIKey is QZGRIILUEHOPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N/c1-15(2,3)14-9-10-16(12-14)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-benzyl-3-tert-butylpyrrole?
1-benzyl-3-tert-butylpyrrole has a molecular weight of 213.32 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butylpyrrole is sourced from PubChem (CID 15809073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).