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

C22H18N2O2 — CID 70605821

IUPAC1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione
SMILESCc1ccccc1N(C)c1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O2/c1-13-7-3-6-10-17(13)24(2)18-12-11-16(23)19-20(18)22(26)15-9-5-4-8-14(15)21(19)25/h3-12H,23H2,1-2H3
InChIKeyJUDLTWQGBHPQCM-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.12
Rot. Bonds2

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

1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione (PubChem CID 70605821) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione
PubChem CID70605821
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione
SMILESCc1ccccc1N(C)c1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O2/c1-13-7-3-6-10-17(13)24(2)18-12-11-16(23)19-20(18)22(26)15-9-5-4-8-14(15)21(19)25/h3-12H,23H2,1-2H3
InChIKeyJUDLTWQGBHPQCM-UHFFFAOYSA-N
XLogP4.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione?
The IUPAC name of 1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione (CID 70605821) is 1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione is Cc1ccccc1N(C)c1ccc(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione?
The InChIKey is JUDLTWQGBHPQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-13-7-3-6-10-17(13)24(2)18-12-11-16(23)19-20(18)22(26)15-9-5-4-8-14(15)21(19)25/h3-12H,23H2,1-2H3.
What are the key properties of 1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione?
1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione has a molecular weight of 342.40 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione is sourced from PubChem (CID 70605821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).