benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol

C28H32N2O4 — CID 158570472

IUPACbenzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol
SMILESCc1cc(O)c(C)cc1O.Cc1ccc(-c2ccc(C)c(O)c2)cc1O.Nc1ccc(N)cc1
InChIInChI=1S/C14H14O2.C8H10O2.C6H8N2/c1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;1-5-3-8(10)6(2)4-7(5)9;7-5-1-2-6(8)4-3-5/h3-8,15-16H,1-2H3;3-4,9-10H,1-2H3;1-4H,7-8H2
InChIKeyHSAAOZXIYGNKLI-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.95
Rot. Bonds1

About benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol

benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol (PubChem CID 158570472) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol.

Molecular Properties

Compound Namebenzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol
PubChem CID158570472
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namebenzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol
SMILESCc1cc(O)c(C)cc1O.Cc1ccc(-c2ccc(C)c(O)c2)cc1O.Nc1ccc(N)cc1
InChIInChI=1S/C14H14O2.C8H10O2.C6H8N2/c1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;1-5-3-8(10)6(2)4-7(5)9;7-5-1-2-6(8)4-3-5/h3-8,15-16H,1-2H3;3-4,9-10H,1-2H3;1-4H,7-8H2
InChIKeyHSAAOZXIYGNKLI-UHFFFAOYSA-N
XLogP5.95
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.57
LogP ≤ 55.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol?
The IUPAC name of benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol (CID 158570472) is benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol.
What is the SMILES notation for benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol?
The canonical SMILES for benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol is Cc1cc(O)c(C)cc1O.Cc1ccc(-c2ccc(C)c(O)c2)cc1O.Nc1ccc(N)cc1.
What is the InChIKey of benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol?
The InChIKey is HSAAOZXIYGNKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.C8H10O2.C6H8N2/c1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;1-5-3-8(10)6(2)4-7(5)9;7-5-1-2-6(8)4-3-5/h3-8,15-16H,1-2H3;3-4,9-10H,1-2H3;1-4H,7-8H2.
What are the key properties of benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol?
benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol has a molecular weight of 460.57 g/mol, XLogP of 5.95, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol is sourced from PubChem (CID 158570472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).