2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione

C16H19N3O3 — CID 23467529

IUPAC2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCc1cc(NC2=CC(=O)C(NCCO)=CC2=O)c(C)cc1N
InChIInChI=1S/C16H19N3O3/c1-9-6-12(10(2)5-11(9)17)19-14-8-15(21)13(7-16(14)22)18-3-4-20/h5-8,18-20H,3-4,17H2,1-2H3
InChIKeyMKBPRPVVABTKGK-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.80
Rot. Bonds5

About 2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione

2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 23467529) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID23467529
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCc1cc(NC2=CC(=O)C(NCCO)=CC2=O)c(C)cc1N
InChIInChI=1S/C16H19N3O3/c1-9-6-12(10(2)5-11(9)17)19-14-8-15(21)13(7-16(14)22)18-3-4-20/h5-8,18-20H,3-4,17H2,1-2H3
InChIKeyMKBPRPVVABTKGK-UHFFFAOYSA-N
XLogP0.80
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione
CID 130476113
N-(4-amino-2,5-dimethylphenyl)methanesulfonamide
CID 103144685
2-(4-amino-2-methylanilino)ethanol;hydrate
CID 70505046
N-(4-amino-2,5-dimethylphenyl)-2,2-dimethylbutanamide
CID 103144437
N-(4-amino-2,5-dimethylphenyl)-4,4-dimethylpentanamide
CID 114212732
1-amino-4-(diethylsulfamoylamino)-2,5-dimethylbenzene
CID 103144698
2-[(5-amino-4-methylthiophen-2-yl)amino]ethanol
CID 69335057
1-amino-2,5-dimethyl-4-(sulfamoylamino)benzene
CID 103144711
aniline;2-[2-(2-hydroxyethylamino)anilino]ethanol;4-methylbenzene-1,3-diamine;hydrofluoride
CID 174968035
4-amino-3-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 82899068
2-(4-amino-2-methylanilino)-N-(2-hydroxyethyl)ethanesulfonamide
CID 58586704
N-(4-amino-2,5-dimethylphenyl)-2-methoxy-2-methylbutanamide
CID 114105109

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione (CID 23467529) is 2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione is Cc1cc(NC2=CC(=O)C(NCCO)=CC2=O)c(C)cc1N.
What is the InChIKey of 2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MKBPRPVVABTKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9-6-12(10(2)5-11(9)17)19-14-8-15(21)13(7-16(14)22)18-3-4-20/h5-8,18-20H,3-4,17H2,1-2H3.
What are the key properties of 2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 301.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23467529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).