1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole

C17H23N — CID 114273370

IUPAC1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole
SMILESCc1cn(Cc2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C17H23N/c1-13-10-18(11-14(13)2)12-15-6-8-16(9-7-15)17(3,4)5/h6-11H,12H2,1-5H3
InChIKeyLQKLRDLTISTJNU-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.45
Rot. Bonds2

About 1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole

1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole (PubChem CID 114273370) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole
PubChem CID114273370
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole
SMILESCc1cn(Cc2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C17H23N/c1-13-10-18(11-14(13)2)12-15-6-8-16(9-7-15)17(3,4)5/h6-11H,12H2,1-5H3
InChIKeyLQKLRDLTISTJNU-UHFFFAOYSA-N
XLogP4.45
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole (CID 114273370) is 1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole is Cc1cn(Cc2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole?
The InChIKey is LQKLRDLTISTJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-13-10-18(11-14(13)2)12-15-6-8-16(9-7-15)17(3,4)5/h6-11H,12H2,1-5H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole?
1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole has a molecular weight of 241.38 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3,4-dimethylpyrrole is sourced from PubChem (CID 114273370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).