1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione

C21H18N2O2 — CID 130434169

IUPAC1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione
SMILESCc1c(-c2ccc(C(=O)C(=O)c3ccccc3)cc2)ccc(N)c1N
InChIInChI=1S/C21H18N2O2/c1-13-17(11-12-18(22)19(13)23)14-7-9-16(10-8-14)21(25)20(24)15-5-3-2-4-6-15/h2-12H,22-23H2,1H3
InChIKeyMDGQPJNPHOCUAE-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.89
Rot. Bonds4

About 1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione

1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione (PubChem CID 130434169) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione
PubChem CID130434169
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione
SMILESCc1c(-c2ccc(C(=O)C(=O)c3ccccc3)cc2)ccc(N)c1N
InChIInChI=1S/C21H18N2O2/c1-13-17(11-12-18(22)19(13)23)14-7-9-16(10-8-14)21(25)20(24)15-5-3-2-4-6-15/h2-12H,22-23H2,1H3
InChIKeyMDGQPJNPHOCUAE-UHFFFAOYSA-N
XLogP3.89
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-methyl-3-phenylphenol
CID 175328726
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione
CID 18936582
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(4-amino-3-methylphenyl)-(4-phenylphenyl)methanone
CID 91678510
4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide
CID 87166160
2-methyl-3-phenylaniline
CID 10511683
3,4-diphenylbenzene-1,2-diamine;phosphoric acid
CID 163364903

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione (CID 130434169) is 1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione is Cc1c(-c2ccc(C(=O)C(=O)c3ccccc3)cc2)ccc(N)c1N.
What is the InChIKey of 1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione?
The InChIKey is MDGQPJNPHOCUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-13-17(11-12-18(22)19(13)23)14-7-9-16(10-8-14)21(25)20(24)15-5-3-2-4-6-15/h2-12H,22-23H2,1H3.
What are the key properties of 1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione?
1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione has a molecular weight of 330.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-diamino-2-methylphenyl)phenyl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 130434169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).