1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione

C21H23NO2 — CID 59270628

IUPAC1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione
SMILESCC(C)Cc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H23NO2/c1-12(2)11-14-9-10-17(22-13(3)4)19-18(14)20(23)15-7-5-6-8-16(15)21(19)24/h5-10,12-13,22H,11H2,1-4H3
InChIKeyHWFNIMPAXYSNJK-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.48
Rot. Bonds4

About 1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione

1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione (PubChem CID 59270628) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione
PubChem CID59270628
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione
SMILESCC(C)Cc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H23NO2/c1-12(2)11-14-9-10-17(22-13(3)4)19-18(14)20(23)15-7-5-6-8-16(15)21(19)24/h5-10,12-13,22H,11H2,1-4H3
InChIKeyHWFNIMPAXYSNJK-UHFFFAOYSA-N
XLogP4.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione?
The IUPAC name of 1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione (CID 59270628) is 1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione?
The canonical SMILES for 1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione is CC(C)Cc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione?
The InChIKey is HWFNIMPAXYSNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-12(2)11-14-9-10-17(22-13(3)4)19-18(14)20(23)15-7-5-6-8-16(15)21(19)24/h5-10,12-13,22H,11H2,1-4H3.
What are the key properties of 1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione?
1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione has a molecular weight of 321.42 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione is sourced from PubChem (CID 59270628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).