1-(benzylamino)-4-(butylamino)anthracene-9,10-dione

C25H24N2O2 — CID 13380586

IUPAC1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
SMILESCCCCNc1ccc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H24N2O2/c1-2-3-15-26-20-13-14-21(27-16-17-9-5-4-6-10-17)23-22(20)24(28)18-11-7-8-12-19(18)25(23)29/h4-14,26-27H,2-3,15-16H2,1H3
InChIKeyFWTHEQQNZSCCOE-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.29
Rot. Bonds7

About 1-(benzylamino)-4-(butylamino)anthracene-9,10-dione

1-(benzylamino)-4-(butylamino)anthracene-9,10-dione (PubChem CID 13380586) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(benzylamino)-4-(butylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
PubChem CID13380586
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
SMILESCCCCNc1ccc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H24N2O2/c1-2-3-15-26-20-13-14-21(27-16-17-9-5-4-6-10-17)23-22(20)24(28)18-11-7-8-12-19(18)25(23)29/h4-14,26-27H,2-3,15-16H2,1H3
InChIKeyFWTHEQQNZSCCOE-UHFFFAOYSA-N
XLogP5.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.29
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

1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
CID 154150456
1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione
CID 78210307
N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
CID 102057902
2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione
CID 20725728
1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide
CID 174052624
5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione
CID 58957725
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione
CID 166725648
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
[1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite
CID 54379227
2-(benzylamino)-N-butylbenzamide
CID 86102037

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-4-(butylamino)anthracene-9,10-dione?
The IUPAC name of 1-(benzylamino)-4-(butylamino)anthracene-9,10-dione (CID 13380586) is 1-(benzylamino)-4-(butylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-(benzylamino)-4-(butylamino)anthracene-9,10-dione?
The canonical SMILES for 1-(benzylamino)-4-(butylamino)anthracene-9,10-dione is CCCCNc1ccc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(benzylamino)-4-(butylamino)anthracene-9,10-dione?
The InChIKey is FWTHEQQNZSCCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-2-3-15-26-20-13-14-21(27-16-17-9-5-4-6-10-17)23-22(20)24(28)18-11-7-8-12-19(18)25(23)29/h4-14,26-27H,2-3,15-16H2,1H3.
What are the key properties of 1-(benzylamino)-4-(butylamino)anthracene-9,10-dione?
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione has a molecular weight of 384.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-4-(butylamino)anthracene-9,10-dione is sourced from PubChem (CID 13380586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).