2-amino-1-(3-aminopropyl)anthracene-9,10-dione

C17H16N2O2 — CID 70549060

IUPAC2-amino-1-(3-aminopropyl)anthracene-9,10-dione
SMILESNCCCc1c(N)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16N2O2/c18-9-3-6-12-14(19)8-7-13-15(12)17(21)11-5-2-1-4-10(11)16(13)20/h1-2,4-5,7-8H,3,6,9,18-19H2
InChIKeyWYPNAOICLVYVNS-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.94
Rot. Bonds3

About 2-amino-1-(3-aminopropyl)anthracene-9,10-dione

2-amino-1-(3-aminopropyl)anthracene-9,10-dione (PubChem CID 70549060) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-amino-1-(3-aminopropyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-amino-1-(3-aminopropyl)anthracene-9,10-dione
PubChem CID70549060
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-amino-1-(3-aminopropyl)anthracene-9,10-dione
SMILESNCCCc1c(N)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16N2O2/c18-9-3-6-12-14(19)8-7-13-15(12)17(21)11-5-2-1-4-10(11)16(13)20/h1-2,4-5,7-8H,3,6,9,18-19H2
InChIKeyWYPNAOICLVYVNS-UHFFFAOYSA-N
XLogP1.94
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-aminopropyl)anthracene-9,10-dione?
The IUPAC name of 2-amino-1-(3-aminopropyl)anthracene-9,10-dione (CID 70549060) is 2-amino-1-(3-aminopropyl)anthracene-9,10-dione.
What is the SMILES notation for 2-amino-1-(3-aminopropyl)anthracene-9,10-dione?
The canonical SMILES for 2-amino-1-(3-aminopropyl)anthracene-9,10-dione is NCCCc1c(N)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-amino-1-(3-aminopropyl)anthracene-9,10-dione?
The InChIKey is WYPNAOICLVYVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-9-3-6-12-14(19)8-7-13-15(12)17(21)11-5-2-1-4-10(11)16(13)20/h1-2,4-5,7-8H,3,6,9,18-19H2.
What are the key properties of 2-amino-1-(3-aminopropyl)anthracene-9,10-dione?
2-amino-1-(3-aminopropyl)anthracene-9,10-dione has a molecular weight of 280.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-aminopropyl)anthracene-9,10-dione is sourced from PubChem (CID 70549060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).