1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol

C20H24N2O4 — CID 143008891

IUPAC1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol
SMILESCCCO.Nc1cccc2c1C(=O)c1cccc(NCCCO)c1C2=O
InChIInChI=1S/C17H16N2O3.C3H8O/c18-12-6-1-4-10-14(12)16(21)11-5-2-7-13(15(11)17(10)22)19-8-3-9-20;1-2-3-4/h1-2,4-7,19-20H,3,8-9,18H2;4H,2-3H2,1H3
InChIKeyWVBSXXSKSKZKOP-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.23
Rot. Bonds5

About 1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol

1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol (PubChem CID 143008891) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol.

Molecular Properties

Compound Name1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol
PubChem CID143008891
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol
SMILESCCCO.Nc1cccc2c1C(=O)c1cccc(NCCCO)c1C2=O
InChIInChI=1S/C17H16N2O3.C3H8O/c18-12-6-1-4-10-14(12)16(21)11-5-2-7-13(15(11)17(10)22)19-8-3-9-20;1-2-3-4/h1-2,4-7,19-20H,3,8-9,18H2;4H,2-3H2,1H3
InChIKeyWVBSXXSKSKZKOP-UHFFFAOYSA-N
XLogP2.23
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
1-chloro-5-(pentylamino)anthracene-9,10-dione
CID 70610528
3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737
2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium
CID 67449890
1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione
CID 135182843
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006734
3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
CID 135183143
1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
CID 6165091
1-(ethylamino)-5-(2-methoxyethylamino)anthracene-9,10-dione
CID 140546336
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
6-chloro-1-(propylamino)anthracene-9,10-dione
CID 21419216

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol?
The IUPAC name of 1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol (CID 143008891) is 1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol.
What is the SMILES notation for 1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol?
The canonical SMILES for 1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol is CCCO.Nc1cccc2c1C(=O)c1cccc(NCCCO)c1C2=O.
What is the InChIKey of 1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol?
The InChIKey is WVBSXXSKSKZKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3.C3H8O/c18-12-6-1-4-10-14(12)16(21)11-5-2-7-13(15(11)17(10)22)19-8-3-9-20;1-2-3-4/h1-2,4-7,19-20H,3,8-9,18H2;4H,2-3H2,1H3.
What are the key properties of 1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol?
1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol has a molecular weight of 356.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol is sourced from PubChem (CID 143008891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).