4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol

C20H25BrN2O3 — CID 1148383

IUPAC4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCOc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)c(OC)c1
InChIInChI=1S/C20H25BrN2O3/c1-25-18-5-3-15(20(12-18)26-2)13-22-7-9-23(10-8-22)14-16-11-17(21)4-6-19(16)24/h3-6,11-12,24H,7-10,13-14H2,1-2H3
InChIKeyLDCDUMXMBXYQFB-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.49
Rot. Bonds6

About 4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol

4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 1148383) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID1148383
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCOc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)c(OC)c1
InChIInChI=1S/C20H25BrN2O3/c1-25-18-5-3-15(20(12-18)26-2)13-22-7-9-23(10-8-22)14-16-11-17(21)4-6-19(16)24/h3-6,11-12,24H,7-10,13-14H2,1-2H3
InChIKeyLDCDUMXMBXYQFB-UHFFFAOYSA-N
XLogP3.49
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (CID 1148383) is 4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is COc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)c(OC)c1.
What is the InChIKey of 4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is LDCDUMXMBXYQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-25-18-5-3-15(20(12-18)26-2)13-22-7-9-23(10-8-22)14-16-11-17(21)4-6-19(16)24/h3-6,11-12,24H,7-10,13-14H2,1-2H3.
What are the key properties of 4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 421.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1148383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).