4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline

C17H18N2O — CID 91757453

IUPAC4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline
SMILESCc1ccc(-c2ccoc2)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C17H18N2O/c1-13-4-9-17(14-10-11-20-12-14)19(13)16-7-5-15(6-8-16)18(2)3/h4-12H,1-3H3
InChIKeyVSYWYQDWDBFCCN-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.11
Rot. Bonds3

About 4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline

4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline (PubChem CID 91757453) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline
PubChem CID91757453
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline
SMILESCc1ccc(-c2ccoc2)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C17H18N2O/c1-13-4-9-17(14-10-11-20-12-14)19(13)16-7-5-15(6-8-16)18(2)3/h4-12H,1-3H3
InChIKeyVSYWYQDWDBFCCN-UHFFFAOYSA-N
XLogP4.11
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline (CID 91757453) is 4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline is Cc1ccc(-c2ccoc2)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline?
The InChIKey is VSYWYQDWDBFCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-4-9-17(14-10-11-20-12-14)19(13)16-7-5-15(6-8-16)18(2)3/h4-12H,1-3H3.
What are the key properties of 4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline?
4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline has a molecular weight of 266.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 91757453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).