1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione

C21H25N3O3 — CID 71475397

IUPAC1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione
SMILESNCCCCNCC(O)CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H25N3O3/c22-10-3-4-11-23-12-14(25)13-24-18-9-5-8-17-19(18)21(27)16-7-2-1-6-15(16)20(17)26/h1-2,5-9,14,23-25H,3-4,10-13,22H2
InChIKeyLOVAHQGXMVQYEN-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.56
Rot. Bonds9

About 1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione

1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione (PubChem CID 71475397) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione
PubChem CID71475397
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione
SMILESNCCCCNCC(O)CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H25N3O3/c22-10-3-4-11-23-12-14(25)13-24-18-9-5-8-17-19(18)21(27)16-7-2-1-6-15(16)20(17)26/h1-2,5-9,14,23-25H,3-4,10-13,22H2
InChIKeyLOVAHQGXMVQYEN-UHFFFAOYSA-N
XLogP1.56
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.56
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'}

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Related Compounds

1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 90644039
1-(3-aminopropylamino)anthracene-9,10-dione;dichloroplatinum(2+);ethylazanium
CID 44826255
[3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium
CID 102038759
1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 135182838
acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione
CID 86740290
1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione
CID 19751123
4-amino-N-[5-(4-aminobutanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
CID 102155792
1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
CID 154105166
N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide
CID 148523711
(2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 10527251

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione?
The IUPAC name of 1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione (CID 71475397) is 1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione.
What is the SMILES notation for 1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione?
The canonical SMILES for 1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione is NCCCCNCC(O)CNc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione?
The InChIKey is LOVAHQGXMVQYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c22-10-3-4-11-23-12-14(25)13-24-18-9-5-8-17-19(18)21(27)16-7-2-1-6-15(16)20(17)26/h1-2,5-9,14,23-25H,3-4,10-13,22H2.
What are the key properties of 1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione?
1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione has a molecular weight of 367.45 g/mol, XLogP of 1.56, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione is sourced from PubChem (CID 71475397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).