3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol

C15H20N2O2 — CID 168593844

IUPAC3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol
SMILESCc1ccc(C)n1-c1cccc(NCC(O)CO)c1
InChIInChI=1S/C15H20N2O2/c1-11-6-7-12(2)17(11)14-5-3-4-13(8-14)16-9-15(19)10-18/h3-8,15-16,18-19H,9-10H2,1-2H3
InChIKeyBIQDKDXHVHGNHR-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.86
Rot. Bonds5

About 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol

3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol (PubChem CID 168593844) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol
PubChem CID168593844
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol
SMILESCc1ccc(C)n1-c1cccc(NCC(O)CO)c1
InChIInChI=1S/C15H20N2O2/c1-11-6-7-12(2)17(11)14-5-3-4-13(8-14)16-9-15(19)10-18/h3-8,15-16,18-19H,9-10H2,1-2H3
InChIKeyBIQDKDXHVHGNHR-UHFFFAOYSA-N
XLogP1.86
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylanilino)propane-1,2-diol
CID 3016394
3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
ethyl N-[3-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168597581
1-[3-(2,3-dihydroxypropylamino)phenyl]pyrrolidin-2-one
CID 168597538
3-[3-(2-methylphenyl)anilino]propane-1,2-diol
CID 168596529
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
[3-(2,3-dihydroxypropylamino)phenyl]urea
CID 23202913
3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol
CID 168594834
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
3-(3-butoxyanilino)propane-1,2-diol
CID 168597577
3-(2,3-dihydroxypropylamino)-N'-hydroxybenzenecarboximidamide
CID 86661514
3-(3-cyclopentyloxyanilino)propane-1,2-diol
CID 168595070

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol (CID 168593844) is 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol is Cc1ccc(C)n1-c1cccc(NCC(O)CO)c1.
What is the InChIKey of 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol?
The InChIKey is BIQDKDXHVHGNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-6-7-12(2)17(11)14-5-3-4-13(8-14)16-9-15(19)10-18/h3-8,15-16,18-19H,9-10H2,1-2H3.
What are the key properties of 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol?
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol has a molecular weight of 260.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168593844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).