3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol

C21H21NO4 — CID 145442391

IUPAC3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol
SMILESCc1cc(C)cc(Nc2ccc(-c3c(O)c(O)c(C)c(O)c3O)cc2)c1
InChIInChI=1S/C21H21NO4/c1-11-8-12(2)10-16(9-11)22-15-6-4-14(5-7-15)17-20(25)18(23)13(3)19(24)21(17)26/h4-10,22-26H,1-3H3
InChIKeyNIGOOSBNWPWWKZ-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.84
Rot. Bonds3

About 3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol

3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol (PubChem CID 145442391) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol.

Molecular Properties

Compound Name3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol
PubChem CID145442391
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol
SMILESCc1cc(C)cc(Nc2ccc(-c3c(O)c(O)c(C)c(O)c3O)cc2)c1
InChIInChI=1S/C21H21NO4/c1-11-8-12(2)10-16(9-11)22-15-6-4-14(5-7-15)17-20(25)18(23)13(3)19(24)21(17)26/h4-10,22-26H,1-3H3
InChIKeyNIGOOSBNWPWWKZ-UHFFFAOYSA-N
XLogP4.84
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol?
The IUPAC name of 3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol (CID 145442391) is 3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol.
What is the SMILES notation for 3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol?
The canonical SMILES for 3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol is Cc1cc(C)cc(Nc2ccc(-c3c(O)c(O)c(C)c(O)c3O)cc2)c1.
What is the InChIKey of 3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol?
The InChIKey is NIGOOSBNWPWWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-11-8-12(2)10-16(9-11)22-15-6-4-14(5-7-15)17-20(25)18(23)13(3)19(24)21(17)26/h4-10,22-26H,1-3H3.
What are the key properties of 3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol?
3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol has a molecular weight of 351.40 g/mol, XLogP of 4.84, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol is sourced from PubChem (CID 145442391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).