1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione

C20H22N2O3 — CID 11739247

IUPAC1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione
SMILESCN(CCO)CCCNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H22N2O3/c1-22(12-13-23)11-5-10-21-17-9-4-8-16-18(17)20(25)15-7-3-2-6-14(15)19(16)24/h2-4,6-9,21,23H,5,10-13H2,1H3
InChIKeyQPHDOHPLOXZZBQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.19
Rot. Bonds7

About 1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione

1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione (PubChem CID 11739247) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione
PubChem CID11739247
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione
SMILESCN(CCO)CCCNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H22N2O3/c1-22(12-13-23)11-5-10-21-17-9-4-8-16-18(17)20(25)15-7-3-2-6-14(15)19(16)24/h2-4,6-9,21,23H,5,10-13H2,1H3
InChIKeyQPHDOHPLOXZZBQ-UHFFFAOYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione?
The IUPAC name of 1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione (CID 11739247) is 1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione?
The canonical SMILES for 1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione is CN(CCO)CCCNc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione?
The InChIKey is QPHDOHPLOXZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-22(12-13-23)11-5-10-21-17-9-4-8-16-18(17)20(25)15-7-3-2-6-14(15)19(16)24/h2-4,6-9,21,23H,5,10-13H2,1H3.
What are the key properties of 1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione?
1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione has a molecular weight of 338.41 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione is sourced from PubChem (CID 11739247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).