3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione

C19H19NO4 — CID 15731144

IUPAC3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione
SMILESCCN(CC)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19NO4/c1-3-20(4-2)10-11-9-14-15(19(24)16(11)21)18(23)13-8-6-5-7-12(13)17(14)22/h5-9,21,24H,3-4,10H2,1-2H3
InChIKeyYNYMMIQGAYYACE-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.71
Rot. Bonds4

About 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione

3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione (PubChem CID 15731144) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione
PubChem CID15731144
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione
SMILESCCN(CC)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19NO4/c1-3-20(4-2)10-11-9-14-15(19(24)16(11)21)18(23)13-8-6-5-7-12(13)17(14)22/h5-9,21,24H,3-4,10H2,1-2H3
InChIKeyYNYMMIQGAYYACE-UHFFFAOYSA-N
XLogP2.71
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;hydrate
CID 153440454
3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid
CID 67652104
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
1,2-dihydroxyanthracene-9,10-dione;ethanol
CID 68974663
1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione
CID 86122272
1,3-diethylanthracene-9,10-dione
CID 22321054
1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10516857
trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 20846367
2,4,6-tris(diethylaminomethyl)phenol
CID 18544187
anthracene-9,10-dione;propane
CID 162068050
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione?
The IUPAC name of 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione (CID 15731144) is 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione is CCN(CC)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione?
The InChIKey is YNYMMIQGAYYACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-20(4-2)10-11-9-14-15(19(24)16(11)21)18(23)13-8-6-5-7-12(13)17(14)22/h5-9,21,24H,3-4,10H2,1-2H3.
What are the key properties of 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione?
3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione has a molecular weight of 325.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 15731144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).