1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione

C16H14N2O3 — CID 14811448

IUPAC1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione
SMILESNCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H14N2O3/c17-7-8-18-11-5-6-12(19)14-13(11)15(20)9-3-1-2-4-10(9)16(14)21/h1-6,18-19H,7-8,17H2
InChIKeyYJANRBQFSBYKEU-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.54
Rot. Bonds3

About 1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione

1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione (PubChem CID 14811448) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione
PubChem CID14811448
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione
SMILESNCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H14N2O3/c17-7-8-18-11-5-6-12(19)14-13(11)15(20)9-3-1-2-4-10(9)16(14)21/h1-6,18-19H,7-8,17H2
InChIKeyYJANRBQFSBYKEU-UHFFFAOYSA-N
XLogP1.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.54
H-Bond Donors ≤ 53
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': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione (CID 14811448) is 1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione is NCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione?
The InChIKey is YJANRBQFSBYKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-7-8-18-11-5-6-12(19)14-13(11)15(20)9-3-1-2-4-10(9)16(14)21/h1-6,18-19H,7-8,17H2.
What are the key properties of 1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione?
1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione has a molecular weight of 282.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylamino)-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 14811448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).