4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide

C20H28Br2N2O2 — CID 3070956

IUPAC4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide
SMILESBr.Br.Cc1ccc(C(Cc2ccc(O)c(O)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26N2O2.2BrH/c1-15-3-6-17(7-4-15)18(22-11-9-21(2)10-12-22)13-16-5-8-19(23)20(24)14-16;;/h3-8,14,18,23-24H,9-13H2,1-2H3;2*1H
InChIKeyNIANCLCHATVAPV-UHFFFAOYSA-N
MW488.26 g/mol
LogP4.09
Rot. Bonds4

About 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide

4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide (PubChem CID 3070956) has the molecular formula C20H28Br2N2O2 and a molecular weight of 488.26 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide
PubChem CID3070956
Molecular FormulaC20H28Br2N2O2
Molecular Weight488.26 g/mol
Exact Mass486.05
IUPAC Name4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide
SMILESBr.Br.Cc1ccc(C(Cc2ccc(O)c(O)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26N2O2.2BrH/c1-15-3-6-17(7-4-15)18(22-11-9-21(2)10-12-22)13-16-5-8-19(23)20(24)14-16;;/h3-8,14,18,23-24H,9-13H2,1-2H3;2*1H
InChIKeyNIANCLCHATVAPV-UHFFFAOYSA-N
XLogP4.09
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide?
The IUPAC name of 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide (CID 3070956) is 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide.
What is the SMILES notation for 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide?
The canonical SMILES for 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide is Br.Br.Cc1ccc(C(Cc2ccc(O)c(O)c2)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide?
The InChIKey is NIANCLCHATVAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.2BrH/c1-15-3-6-17(7-4-15)18(22-11-9-21(2)10-12-22)13-16-5-8-19(23)20(24)14-16;;/h3-8,14,18,23-24H,9-13H2,1-2H3;2*1H.
What are the key properties of 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide?
4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide has a molecular weight of 488.26 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol;dihydrobromide is sourced from PubChem (CID 3070956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).