1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione

C16H15N3O4 — CID 57036046

IUPAC1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
SMILESNCCNc1ccc(N)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H15N3O4/c17-5-6-19-8-2-1-7(18)11-12(8)16(23)14-10(21)4-3-9(20)13(14)15(11)22/h1-4,19-21H,5-6,17-18H2
InChIKeyJTDXQLYHYZXDJJ-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.83
Rot. Bonds3

About 1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione

1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione (PubChem CID 57036046) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
PubChem CID57036046
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
SMILESNCCNc1ccc(N)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H15N3O4/c17-5-6-19-8-2-1-7(18)11-12(8)16(23)14-10(21)4-3-9(20)13(14)15(11)22/h1-4,19-21H,5-6,17-18H2
InChIKeyJTDXQLYHYZXDJJ-UHFFFAOYSA-N
XLogP0.83
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 44541201
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile
CID 58070739
1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride
CID 68949562
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione
CID 68950005
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 58070737
1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide
CID 14128465
2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate
CID 54442571
2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride
CID 11719962
1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
CID 73296255

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione (CID 57036046) is 1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione is NCCNc1ccc(N)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione?
The InChIKey is JTDXQLYHYZXDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c17-5-6-19-8-2-1-7(18)11-12(8)16(23)14-10(21)4-3-9(20)13(14)15(11)22/h1-4,19-21H,5-6,17-18H2.
What are the key properties of 1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione?
1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione has a molecular weight of 313.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 57036046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).