1-(3-aminopropylamino)anthracene-9,10-dione

C17H16N2O2 — CID 10802699

IUPAC1-(3-aminopropylamino)anthracene-9,10-dione
SMILESNCCCNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16N2O2/c18-9-4-10-19-14-8-3-7-13-15(14)17(21)12-6-2-1-5-11(12)16(13)20/h1-3,5-8,19H,4,9-10,18H2
InChIKeyMLVKRZHLEQPZTP-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.22
Rot. Bonds4

About 1-(3-aminopropylamino)anthracene-9,10-dione

1-(3-aminopropylamino)anthracene-9,10-dione (PubChem CID 10802699) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(3-aminopropylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(3-aminopropylamino)anthracene-9,10-dione
PubChem CID10802699
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name1-(3-aminopropylamino)anthracene-9,10-dione
SMILESNCCCNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16N2O2/c18-9-4-10-19-14-8-3-7-13-15(14)17(21)12-6-2-1-5-11(12)16(13)20/h1-3,5-8,19H,4,9-10,18H2
InChIKeyMLVKRZHLEQPZTP-UHFFFAOYSA-N
XLogP2.22
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', '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-(3-aminopropylamino)anthracene-9,10-dione?
The IUPAC name of 1-(3-aminopropylamino)anthracene-9,10-dione (CID 10802699) is 1-(3-aminopropylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-(3-aminopropylamino)anthracene-9,10-dione?
The canonical SMILES for 1-(3-aminopropylamino)anthracene-9,10-dione is NCCCNc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(3-aminopropylamino)anthracene-9,10-dione?
The InChIKey is MLVKRZHLEQPZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-9-4-10-19-14-8-3-7-13-15(14)17(21)12-6-2-1-5-11(12)16(13)20/h1-3,5-8,19H,4,9-10,18H2.
What are the key properties of 1-(3-aminopropylamino)anthracene-9,10-dione?
1-(3-aminopropylamino)anthracene-9,10-dione has a molecular weight of 280.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropylamino)anthracene-9,10-dione is sourced from PubChem (CID 10802699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).