1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione

C19H20N2O5 — CID 19751123

IUPAC1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(O)CO)ccc(NCCO)c21
InChIInChI=1S/C19H20N2O5/c22-8-7-20-14-5-6-15(21-9-11(24)10-23)17-16(14)18(25)12-3-1-2-4-13(12)19(17)26/h1-6,11,20-24H,7-10H2
InChIKeyXYMLXYQBTQFPME-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.63
Rot. Bonds7

About 1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione

1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione (PubChem CID 19751123) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione
PubChem CID19751123
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(O)CO)ccc(NCCO)c21
InChIInChI=1S/C19H20N2O5/c22-8-7-20-14-5-6-15(21-9-11(24)10-23)17-16(14)18(25)12-3-1-2-4-13(12)19(17)26/h1-6,11,20-24H,7-10H2
InChIKeyXYMLXYQBTQFPME-UHFFFAOYSA-N
XLogP0.63
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.63
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'}

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Related Compounds

1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 135182838
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
1-[2-(2-hydroxyethylamino)ethylamino]-4-methylanthracene-9,10-dione;hydrochloride
CID 54609805
2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 168594053
1-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
CID 135183207
1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
CID 118498985
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid
CID 135183157
1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione
CID 166725648
1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione
CID 118499589
1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 56618724

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione?
The IUPAC name of 1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione (CID 19751123) is 1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione?
The canonical SMILES for 1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCC(O)CO)ccc(NCCO)c21.
What is the InChIKey of 1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione?
The InChIKey is XYMLXYQBTQFPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-8-7-20-14-5-6-15(21-9-11(24)10-23)17-16(14)18(25)12-3-1-2-4-13(12)19(17)26/h1-6,11,20-24H,7-10H2.
What are the key properties of 1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione?
1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione has a molecular weight of 356.38 g/mol, XLogP of 0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione is sourced from PubChem (CID 19751123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).