2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol

C15H18N2O4 — CID 18371893

IUPAC2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol
SMILESNc1ccc(NCC(O)CO)c(-c2cc(O)ccc2O)c1
InChIInChI=1S/C15H18N2O4/c16-9-1-3-14(17-7-11(20)8-18)12(5-9)13-6-10(19)2-4-15(13)21/h1-6,11,17-21H,7-8,16H2
InChIKeyDLGBLJXXWCBOCW-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.11
Rot. Bonds5

About 2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol

2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol (PubChem CID 18371893) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol
PubChem CID18371893
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol
SMILESNc1ccc(NCC(O)CO)c(-c2cc(O)ccc2O)c1
InChIInChI=1S/C15H18N2O4/c16-9-1-3-14(17-7-11(20)8-18)12(5-9)13-6-10(19)2-4-15(13)21/h1-6,11,17-21H,7-8,16H2
InChIKeyDLGBLJXXWCBOCW-UHFFFAOYSA-N
XLogP1.11
TPSA118.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.32
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol?
The IUPAC name of 2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol (CID 18371893) is 2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol.
What is the SMILES notation for 2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol?
The canonical SMILES for 2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol is Nc1ccc(NCC(O)CO)c(-c2cc(O)ccc2O)c1.
What is the InChIKey of 2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol?
The InChIKey is DLGBLJXXWCBOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c16-9-1-3-14(17-7-11(20)8-18)12(5-9)13-6-10(19)2-4-15(13)21/h1-6,11,17-21H,7-8,16H2.
What are the key properties of 2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol?
2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol has a molecular weight of 290.32 g/mol, XLogP of 1.11, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(2,3-dihydroxypropylamino)phenyl]benzene-1,4-diol is sourced from PubChem (CID 18371893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).