1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione

C24H23N3O3 — CID 7694267

IUPAC1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione
SMILESCN(CCO)c1cc(NCc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H23N3O3/c1-27(11-12-28)19-13-18(26-14-15-7-3-2-4-8-15)20-21(22(19)25)24(30)17-10-6-5-9-16(17)23(20)29/h2-10,13,26,28H,11-12,14,25H2,1H3
InChIKeyCFLYUTNGFKDIIT-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.08
Rot. Bonds6

About 1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione

1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione (PubChem CID 7694267) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione
PubChem CID7694267
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione
SMILESCN(CCO)c1cc(NCc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H23N3O3/c1-27(11-12-28)19-13-18(26-14-15-7-3-2-4-8-15)20-21(22(19)25)24(30)17-10-6-5-9-16(17)23(20)29/h2-10,13,26,28H,11-12,14,25H2,1H3
InChIKeyCFLYUTNGFKDIIT-UHFFFAOYSA-N
XLogP3.08
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.08
H-Bond Donors ≤ 53
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite
CID 54379227
N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
CID 102057902
1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione
CID 12804072
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
CID 158180763
1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
CID 154150456
1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione
CID 78210307
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate
CID 19838610
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
2-N,4-N-dibenzyl-1-N,4-N-dimethylbenzene-1,2,4,5-tetramine
CID 23135705
1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate
CID 16764460

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione?
The IUPAC name of 1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione (CID 7694267) is 1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione is CN(CCO)c1cc(NCc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione?
The InChIKey is CFLYUTNGFKDIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-27(11-12-28)19-13-18(26-14-15-7-3-2-4-8-15)20-21(22(19)25)24(30)17-10-6-5-9-16(17)23(20)29/h2-10,13,26,28H,11-12,14,25H2,1H3.
What are the key properties of 1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione?
1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione has a molecular weight of 401.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione is sourced from PubChem (CID 7694267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).