1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione

C19H19NO4 — CID 123883482

IUPAC1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
SMILESCCCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O
InChIInChI=1S/C19H19NO4/c1-3-4-9-20-11-6-8-13(22)17-15(11)19(24)16-12(21)7-5-10(2)14(16)18(17)23/h5-8,20-22H,3-4,9H2,1-2H3
InChIKeyZRJFUNYIEJGMMM-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.39
Rot. Bonds4

About 1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione

1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione (PubChem CID 123883482) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
PubChem CID123883482
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
SMILESCCCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O
InChIInChI=1S/C19H19NO4/c1-3-4-9-20-11-6-8-13(22)17-15(11)19(24)16-12(21)7-5-10(2)14(16)18(17)23/h5-8,20-22H,3-4,9H2,1-2H3
InChIKeyZRJFUNYIEJGMMM-UHFFFAOYSA-N
XLogP3.39
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.39
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione
CID 59917634
1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione
CID 90068729
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
CID 143270488
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 44541201
1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046
5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione
CID 58957725
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
1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
CID 122197323
8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione
CID 13277882

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione?
The IUPAC name of 1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione (CID 123883482) is 1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione.
What is the SMILES notation for 1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione?
The canonical SMILES for 1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione is CCCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O.
What is the InChIKey of 1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione?
The InChIKey is ZRJFUNYIEJGMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-4-9-20-11-6-8-13(22)17-15(11)19(24)16-12(21)7-5-10(2)14(16)18(17)23/h5-8,20-22H,3-4,9H2,1-2H3.
What are the key properties of 1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione?
1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione has a molecular weight of 325.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione is sourced from PubChem (CID 123883482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).