2,5-dimethyl-1-(3-phenylbutyl)pyrrole

C16H21N — CID 55188447

IUPAC2,5-dimethyl-1-(3-phenylbutyl)pyrrole
SMILESCc1ccc(C)n1CCC(C)c1ccccc1
InChIInChI=1S/C16H21N/c1-13(16-7-5-4-6-8-16)11-12-17-14(2)9-10-15(17)3/h4-10,13H,11-12H2,1-3H3
InChIKeyJMNXWVGQSKLYTK-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.30
Rot. Bonds4

About 2,5-dimethyl-1-(3-phenylbutyl)pyrrole

2,5-dimethyl-1-(3-phenylbutyl)pyrrole (PubChem CID 55188447) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-phenylbutyl)pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-phenylbutyl)pyrrole
PubChem CID55188447
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name2,5-dimethyl-1-(3-phenylbutyl)pyrrole
SMILESCc1ccc(C)n1CCC(C)c1ccccc1
InChIInChI=1S/C16H21N/c1-13(16-7-5-4-6-8-16)11-12-17-14(2)9-10-15(17)3/h4-10,13H,11-12H2,1-3H3
InChIKeyJMNXWVGQSKLYTK-UHFFFAOYSA-N
XLogP4.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,5-dimethyl-1-(3-phenylbutyl)pyrrole with MolForge

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

Launch Full Analysis

Related Compounds

5-methyl-1-(3-phenylbutyl)benzimidazol-2-amine
CID 62987867
6-hydroxy-5-methyl-1-(3-phenylbutyl)pyrimidine-2,4-dione
CID 115948134
3-(3-phenylbutyl)-1H-benzimidazole-2-thione
CID 63545140
3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole
CID 63385363
4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62988581
pentan-2-ylbenzene
CID 17627
4-chlorobutan-2-ylbenzene
CID 570466
4-phenyl-1-(3-phenylbutyl)piperidine
CID 54520789
2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
CID 63547545
6-methyl-3-(3-phenylbutyl)imidazo[4,5-b]pyridin-2-amine
CID 79277969
1-benzyl-4-[(3S)-3-phenylbutyl]piperazine
CID 1376475
1-phenyl-4-[(3R)-3-phenylbutyl]piperazine
CID 7047121

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-phenylbutyl)pyrrole?
The IUPAC name of 2,5-dimethyl-1-(3-phenylbutyl)pyrrole (CID 55188447) is 2,5-dimethyl-1-(3-phenylbutyl)pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-(3-phenylbutyl)pyrrole?
The canonical SMILES for 2,5-dimethyl-1-(3-phenylbutyl)pyrrole is Cc1ccc(C)n1CCC(C)c1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-(3-phenylbutyl)pyrrole?
The InChIKey is JMNXWVGQSKLYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-13(16-7-5-4-6-8-16)11-12-17-14(2)9-10-15(17)3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-(3-phenylbutyl)pyrrole?
2,5-dimethyl-1-(3-phenylbutyl)pyrrole has a molecular weight of 227.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-phenylbutyl)pyrrole is sourced from PubChem (CID 55188447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).