1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione

C17H15ClN2O2 — CID 140996904

IUPAC1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione
SMILESNCCCNc1c(Cl)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15ClN2O2/c18-13-7-6-12-14(15(13)20-9-3-8-19)17(22)11-5-2-1-4-10(11)16(12)21/h1-2,4-7,20H,3,8-9,19H2
InChIKeyIIYIKSFLUFMBTN-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.88
Rot. Bonds4

About 1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione

1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione (PubChem CID 140996904) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione.

Molecular Properties

Compound Name1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione
PubChem CID140996904
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione
SMILESNCCCNc1c(Cl)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15ClN2O2/c18-13-7-6-12-14(15(13)20-9-3-8-19)17(22)11-5-2-1-4-10(11)16(12)21/h1-2,4-7,20H,3,8-9,19H2
InChIKeyIIYIKSFLUFMBTN-UHFFFAOYSA-N
XLogP2.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.88
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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Related Compounds

1-(4-aminoanilino)-2-chloroanthracene-9,10-dione
CID 140996903
1-(3-aminopropylamino)anthracene-9,10-dione;dichloroplatinum(2+);ethylazanium
CID 44826255
4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione
CID 71605188
1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 56618724
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
2-nitro-1-(pentylamino)anthracene-9,10-dione
CID 70630487
2-amino-1-(3-aminopropyl)anthracene-9,10-dione
CID 70549060
1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid
CID 174984182
1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione
CID 140546332
1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
CID 168640682
2-fluoro-1-(propylamino)fluoren-9-one
CID 70613596
1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione
CID 71475397

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione?
The IUPAC name of 1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione (CID 140996904) is 1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione.
What is the SMILES notation for 1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione?
The canonical SMILES for 1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione is NCCCNc1c(Cl)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione?
The InChIKey is IIYIKSFLUFMBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-13-7-6-12-14(15(13)20-9-3-8-19)17(22)11-5-2-1-4-10(11)16(12)21/h1-2,4-7,20H,3,8-9,19H2.
What are the key properties of 1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione?
1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione has a molecular weight of 314.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione is sourced from PubChem (CID 140996904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).