4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol

C20H25BrN2O2 — CID 2845799

IUPAC4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(CN2CCN(c3cccc(C)c3C)CC2)c1O
InChIInChI=1S/C20H25BrN2O2/c1-14-5-4-6-18(15(14)2)23-9-7-22(8-10-23)13-16-11-17(21)12-19(25-3)20(16)24/h4-6,11-12,24H,7-10,13H2,1-3H3
InChIKeyOFEVEIUHJHAXKB-UHFFFAOYSA-N
MW405.34 g/mol
LogP4.10
Rot. Bonds4

About 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol

4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol (PubChem CID 2845799) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
PubChem CID2845799
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(CN2CCN(c3cccc(C)c3C)CC2)c1O
InChIInChI=1S/C20H25BrN2O2/c1-14-5-4-6-18(15(14)2)23-9-7-22(8-10-23)13-16-11-17(21)12-19(25-3)20(16)24/h4-6,11-12,24H,7-10,13H2,1-3H3
InChIKeyOFEVEIUHJHAXKB-UHFFFAOYSA-N
XLogP4.10
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol (CID 2845799) is 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol is COc1cc(Br)cc(CN2CCN(c3cccc(C)c3C)CC2)c1O.
What is the InChIKey of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The InChIKey is OFEVEIUHJHAXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-14-5-4-6-18(15(14)2)23-9-7-22(8-10-23)13-16-11-17(21)12-19(25-3)20(16)24/h4-6,11-12,24H,7-10,13H2,1-3H3.
What are the key properties of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol has a molecular weight of 405.34 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 2845799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).