3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline

C16H16N2O — CID 91673115

IUPAC3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline
SMILESCc1c(N)cccc1-n1c(C)ccc1-c1ccco1
InChIInChI=1S/C16H16N2O/c1-11-8-9-15(16-7-4-10-19-16)18(11)14-6-3-5-13(17)12(14)2/h3-10H,17H2,1-2H3
InChIKeyYUISMIPYCCALPA-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.94
Rot. Bonds2

About 3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline

3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline (PubChem CID 91673115) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline
PubChem CID91673115
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline
SMILESCc1c(N)cccc1-n1c(C)ccc1-c1ccco1
InChIInChI=1S/C16H16N2O/c1-11-8-9-15(16-7-4-10-19-16)18(11)14-6-3-5-13(17)12(14)2/h3-10H,17H2,1-2H3
InChIKeyYUISMIPYCCALPA-UHFFFAOYSA-N
XLogP3.94
TPSA44.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline?
The IUPAC name of 3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline (CID 91673115) is 3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline.
What is the SMILES notation for 3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline?
The canonical SMILES for 3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline is Cc1c(N)cccc1-n1c(C)ccc1-c1ccco1.
What is the InChIKey of 3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline?
The InChIKey is YUISMIPYCCALPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-8-9-15(16-7-4-10-19-16)18(11)14-6-3-5-13(17)12(14)2/h3-10H,17H2,1-2H3.
What are the key properties of 3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline?
3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline has a molecular weight of 252.32 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)-5-methylpyrrol-1-yl]-2-methylaniline is sourced from PubChem (CID 91673115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).