1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione

C22H18N2O2 — CID 12609645

IUPAC1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
SMILESCc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C22H18N2O2/c1-12-7-9-17(13(2)11-12)24-18-10-8-16(23)19-20(18)22(26)15-6-4-3-5-14(15)21(19)25/h3-11,24H,23H2,1-2H3
InChIKeyGOYPXBJMUQGJJU-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.40
Rot. Bonds2

About 1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione

1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione (PubChem CID 12609645) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
PubChem CID12609645
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
SMILESCc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C22H18N2O2/c1-12-7-9-17(13(2)11-12)24-18-10-8-16(23)19-20(18)22(26)15-6-4-3-5-14(15)21(19)25/h3-11,24H,23H2,1-2H3
InChIKeyGOYPXBJMUQGJJU-UHFFFAOYSA-N
XLogP4.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.40
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-anilinoanthracene-9,10-dione
CID 20419
CID 157497888
CID 157497888
2-N-(2,4-dimethylphenyl)benzene-1,2-diamine
CID 29067178
1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane
CID 90789335
1-amino-4-(naphthalen-2-ylamino)anthracene-9,10-dione
CID 13162753
1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
CID 6165091
N-(4-amino-9,10-dioxoanthracen-1-yl)methanesulfonamide
CID 139789292
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
4-bromo-2-N-(2,4-dimethylphenyl)benzene-1,2-diamine
CID 65343203
1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 142876904
2-amino-N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide
CID 10402224
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
CID 23623883

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione?
The IUPAC name of 1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione (CID 12609645) is 1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione is Cc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.
What is the InChIKey of 1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione?
The InChIKey is GOYPXBJMUQGJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-12-7-9-17(13(2)11-12)24-18-10-8-16(23)19-20(18)22(26)15-6-4-3-5-14(15)21(19)25/h3-11,24H,23H2,1-2H3.
What are the key properties of 1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione?
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione has a molecular weight of 342.40 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione is sourced from PubChem (CID 12609645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).