1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol

C19H20N2O2 — CID 90947478

IUPAC1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1CCCN(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N2O2/c22-18-12-13-19(23)21(18)15-7-14-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-13,22-23H,7,14-15H2
InChIKeyOTSZEOLGCPTPGV-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.13
Rot. Bonds6

About 1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol

1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol (PubChem CID 90947478) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol
PubChem CID90947478
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1CCCN(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N2O2/c22-18-12-13-19(23)21(18)15-7-14-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-13,22-23H,7,14-15H2
InChIKeyOTSZEOLGCPTPGV-UHFFFAOYSA-N
XLogP4.13
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol?
The IUPAC name of 1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol (CID 90947478) is 1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol is Oc1ccc(O)n1CCCN(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol?
The InChIKey is OTSZEOLGCPTPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-18-12-13-19(23)21(18)15-7-14-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-13,22-23H,7,14-15H2.
What are the key properties of 1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol?
1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol has a molecular weight of 308.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-phenylanilino)propyl]pyrrole-2,5-diol is sourced from PubChem (CID 90947478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).