1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione

C21H23NO4 — CID 91110312

IUPAC1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione
SMILESCC(C)CNCCCOc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H23NO4/c1-13(2)12-22-8-5-9-26-14-10-17-19(18(23)11-14)21(25)16-7-4-3-6-15(16)20(17)24/h3-4,6-7,10-11,13,22-23H,5,8-9,12H2,1-2H3
InChIKeyQAARCDILQZZLOM-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.18
Rot. Bonds7

About 1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione

1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione (PubChem CID 91110312) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione
PubChem CID91110312
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione
SMILESCC(C)CNCCCOc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H23NO4/c1-13(2)12-22-8-5-9-26-14-10-17-19(18(23)11-14)21(25)16-7-4-3-6-15(16)20(17)24/h3-4,6-7,10-11,13,22-23H,5,8-9,12H2,1-2H3
InChIKeyQAARCDILQZZLOM-UHFFFAOYSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione (CID 91110312) is 1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione is CC(C)CNCCCOc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione?
The InChIKey is QAARCDILQZZLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(2)12-22-8-5-9-26-14-10-17-19(18(23)11-14)21(25)16-7-4-3-6-15(16)20(17)24/h3-4,6-7,10-11,13,22-23H,5,8-9,12H2,1-2H3.
What are the key properties of 1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione?
1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione has a molecular weight of 353.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione is sourced from PubChem (CID 91110312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).