3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione

C20H21NO5 — CID 14563125

IUPAC3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
SMILESCCNCc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O
InChIInChI=1S/C20H21NO5/c1-5-21-10-11-6-13-17(15(7-11)25-3)20(23)18-14(19(13)22)8-12(24-2)9-16(18)26-4/h6-9,21H,5,10H2,1-4H3
InChIKeyIXGSHNBDYPXOAG-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.60
Rot. Bonds6

About 3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione

3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione (PubChem CID 14563125) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
PubChem CID14563125
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
SMILESCCNCc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O
InChIInChI=1S/C20H21NO5/c1-5-21-10-11-6-13-17(15(7-11)25-3)20(23)18-14(19(13)22)8-12(24-2)9-16(18)26-4/h6-9,21H,5,10H2,1-4H3
InChIKeyIXGSHNBDYPXOAG-UHFFFAOYSA-N
XLogP2.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620
dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium
CID 70689102
3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 85421526
dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide
CID 70693311
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
11-hydroxy-7,9-dimethoxy-3-methyl-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione
CID 11046434
1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 11394165
decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium
CID 71504093
N-[[3-(2,5-dimethoxyphenyl)-4-methylphenyl]methyl]ethanamine
CID 105408656
dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
CID 71503915

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione?
The IUPAC name of 3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione (CID 14563125) is 3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione.
What is the SMILES notation for 3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione?
The canonical SMILES for 3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione is CCNCc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O.
What is the InChIKey of 3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione?
The InChIKey is IXGSHNBDYPXOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-5-21-10-11-6-13-17(15(7-11)25-3)20(23)18-14(19(13)22)8-12(24-2)9-16(18)26-4/h6-9,21H,5,10H2,1-4H3.
What are the key properties of 3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione?
3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione has a molecular weight of 355.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione is sourced from PubChem (CID 14563125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).