3-methyl-2-(2-pentylphenyl)-1H-pyrrole

C16H21N — CID 173177281

IUPAC3-methyl-2-(2-pentylphenyl)-1H-pyrrole
SMILESCCCCCc1ccccc1-c1[nH]ccc1C
InChIInChI=1S/C16H21N/c1-3-4-5-8-14-9-6-7-10-15(14)16-13(2)11-12-17-16/h6-7,9-12,17H,3-5,8H2,1-2H3
InChIKeyJNVLDDAZPMYAJA-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.72
Rot. Bonds5

About 3-methyl-2-(2-pentylphenyl)-1H-pyrrole

3-methyl-2-(2-pentylphenyl)-1H-pyrrole (PubChem CID 173177281) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-methyl-2-(2-pentylphenyl)-1H-pyrrole.

Molecular Properties

Compound Name3-methyl-2-(2-pentylphenyl)-1H-pyrrole
PubChem CID173177281
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name3-methyl-2-(2-pentylphenyl)-1H-pyrrole
SMILESCCCCCc1ccccc1-c1[nH]ccc1C
InChIInChI=1S/C16H21N/c1-3-4-5-8-14-9-6-7-10-15(14)16-13(2)11-12-17-16/h6-7,9-12,17H,3-5,8H2,1-2H3
InChIKeyJNVLDDAZPMYAJA-UHFFFAOYSA-N
XLogP4.72
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-pentylbenzene
CID 524553
gold;1-pentyl-2-phenylbenzene
CID 174945702
2-(2-pentylphenyl)phenol
CID 66866892
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
2-methyl-3-pentadecyl-1H-pyrrole
CID 173176418
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
2-methyl-3-tetracosyl-1H-pyrrole
CID 173176335

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-pentylphenyl)-1H-pyrrole?
The IUPAC name of 3-methyl-2-(2-pentylphenyl)-1H-pyrrole (CID 173177281) is 3-methyl-2-(2-pentylphenyl)-1H-pyrrole.
What is the SMILES notation for 3-methyl-2-(2-pentylphenyl)-1H-pyrrole?
The canonical SMILES for 3-methyl-2-(2-pentylphenyl)-1H-pyrrole is CCCCCc1ccccc1-c1[nH]ccc1C.
What is the InChIKey of 3-methyl-2-(2-pentylphenyl)-1H-pyrrole?
The InChIKey is JNVLDDAZPMYAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-3-4-5-8-14-9-6-7-10-15(14)16-13(2)11-12-17-16/h6-7,9-12,17H,3-5,8H2,1-2H3.
What are the key properties of 3-methyl-2-(2-pentylphenyl)-1H-pyrrole?
3-methyl-2-(2-pentylphenyl)-1H-pyrrole has a molecular weight of 227.35 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-pentylphenyl)-1H-pyrrole is sourced from PubChem (CID 173177281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).