1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione

C17H16N2O3 — CID 17191

IUPAC1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione
SMILESCNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3
InChIKeyNLXFWUZKOOWWFD-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.91
Rot. Bonds4

About 1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione

1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione (PubChem CID 17191) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione
PubChem CID17191
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione
SMILESCNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3
InChIKeyNLXFWUZKOOWWFD-UHFFFAOYSA-N
XLogP1.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione?
The IUPAC name of 1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione (CID 17191) is 1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione?
The canonical SMILES for 1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione is CNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione?
The InChIKey is NLXFWUZKOOWWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3.
What are the key properties of 1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione?
1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione has a molecular weight of 296.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione is sourced from PubChem (CID 17191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).