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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Related Compounds

3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one
CID 103962029
1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol
CID 79107076
1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide
CID 81339885
1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66398431
1-tert-butyl-4-ethylbenzene
CID 157359507
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
1-benzyl-3-tert-butylpyrrole
CID 15809073
1-[(4-tert-butylphenyl)methyl]-2-(2-methylphenyl)benzimidazole
CID 17000629
9-[(4-tert-butylphenyl)methyl]carbazole
CID 154964214
CID 162424412
CID 162424412
N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726041
[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]methanol
CID 55109077

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).