4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole

C14H19NO — CID 90729158

IUPAC4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole
SMILESCCCCOC1CCN=C1c1ccccc1
InChIInChI=1S/C14H19NO/c1-2-3-11-16-13-9-10-15-14(13)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3
InChIKeyZPXDQWGHOYQBHX-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.06
Rot. Bonds5

About 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole

4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole (PubChem CID 90729158) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole
PubChem CID90729158
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole
SMILESCCCCOC1CCN=C1c1ccccc1
InChIInChI=1S/C14H19NO/c1-2-3-11-16-13-9-10-15-14(13)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3
InChIKeyZPXDQWGHOYQBHX-UHFFFAOYSA-N
XLogP3.06
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole (CID 90729158) is 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole is CCCCOC1CCN=C1c1ccccc1.
What is the InChIKey of 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole?
The InChIKey is ZPXDQWGHOYQBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-3-11-16-13-9-10-15-14(13)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3.
What are the key properties of 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole?
4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole has a molecular weight of 217.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5-phenyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 90729158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).