3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione

C17H15NO4 — CID 14563136

IUPAC3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione
SMILESCCNCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C17H15NO4/c1-2-18-8-9-6-11-15(13(20)7-9)17(22)14-10(16(11)21)4-3-5-12(14)19/h3-7,18-20H,2,8H2,1H3
InChIKeyDOQGRVOHDRKALH-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.98
Rot. Bonds3

About 3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione

3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 14563136) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione
PubChem CID14563136
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione
SMILESCCNCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C17H15NO4/c1-2-18-8-9-6-11-15(13(20)7-9)17(22)14-10(16(11)21)4-3-5-12(14)19/h3-7,18-20H,2,8H2,1H3
InChIKeyDOQGRVOHDRKALH-UHFFFAOYSA-N
XLogP1.98
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(ethylaminomethyl)-1,8-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

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione (CID 14563136) is 3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione is CCNCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is DOQGRVOHDRKALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-18-8-9-6-11-15(13(20)7-9)17(22)14-10(16(11)21)4-3-5-12(14)19/h3-7,18-20H,2,8H2,1H3.
What are the key properties of 3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione?
3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 297.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 14563136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).