1-tert-butyl-3-ethyl-4-phenylpyrrole

C16H21N — CID 15420918

IUPAC1-tert-butyl-3-ethyl-4-phenylpyrrole
SMILESCCc1cn(C(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C16H21N/c1-5-13-11-17(16(2,3)4)12-15(13)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3
InChIKeyJJWUFPOMQLTBTP-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.47
Rot. Bonds2

About 1-tert-butyl-3-ethyl-4-phenylpyrrole

1-tert-butyl-3-ethyl-4-phenylpyrrole (PubChem CID 15420918) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-4-phenylpyrrole.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-4-phenylpyrrole
PubChem CID15420918
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-tert-butyl-3-ethyl-4-phenylpyrrole
SMILESCCc1cn(C(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C16H21N/c1-5-13-11-17(16(2,3)4)12-15(13)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3
InChIKeyJJWUFPOMQLTBTP-UHFFFAOYSA-N
XLogP4.47
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-3-ethyl-4-phenylpyrrole
CID 15420916
ethane;bis(1-ethyl-2-phenylbenzene);propane
CID 145452261
3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrole
CID 102126932
2,6-diethyl-3-phenylphenol
CID 101302345
benzoic acid;1-ethyl-2-phenylbenzene
CID 66846233
acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
1-ethyl-2-[2-(2-phenylphenyl)ethyl]benzene
CID 173431013
1-ethyl-2,4-diphenylbenzene
CID 59359551
2,3-diethyl-1,4-diphenylbenzene
CID 59383229
2-bromo-1-ethyl-3-phenylbenzene
CID 174683375
carbonic acid;1-ethyl-2-(2-phenylphenyl)benzene
CID 67179432
2-ethyl-1-phenyl-4-(trifluoromethyl)benzene
CID 19702469

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-4-phenylpyrrole?
The IUPAC name of 1-tert-butyl-3-ethyl-4-phenylpyrrole (CID 15420918) is 1-tert-butyl-3-ethyl-4-phenylpyrrole.
What is the SMILES notation for 1-tert-butyl-3-ethyl-4-phenylpyrrole?
The canonical SMILES for 1-tert-butyl-3-ethyl-4-phenylpyrrole is CCc1cn(C(C)(C)C)cc1-c1ccccc1.
What is the InChIKey of 1-tert-butyl-3-ethyl-4-phenylpyrrole?
The InChIKey is JJWUFPOMQLTBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-5-13-11-17(16(2,3)4)12-15(13)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-3-ethyl-4-phenylpyrrole?
1-tert-butyl-3-ethyl-4-phenylpyrrole has a molecular weight of 227.35 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-4-phenylpyrrole is sourced from PubChem (CID 15420918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).