2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol

C19H22BrN2O3+ — CID 8529045

IUPAC2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccccc1N1CC[NH+](Cc2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C19H21BrN2O3/c20-15-12-19-18(24-9-10-25-19)11-14(15)13-21-5-7-22(8-6-21)16-3-1-2-4-17(16)23/h1-4,11-12,23H,5-10,13H2/p+1
InChIKeyZSLYPYLCUPBJTJ-UHFFFAOYSA-O
MW406.30 g/mol
LogP1.83
Rot. Bonds3

About 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol

2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol (PubChem CID 8529045) has the molecular formula C19H22BrN2O3+ and a molecular weight of 406.30 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
PubChem CID8529045
Molecular FormulaC19H22BrN2O3+
Molecular Weight406.30 g/mol
Exact Mass405.08
IUPAC Name2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccccc1N1CC[NH+](Cc2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C19H21BrN2O3/c20-15-12-19-18(24-9-10-25-19)11-14(15)13-21-5-7-22(8-6-21)16-3-1-2-4-17(16)23/h1-4,11-12,23H,5-10,13H2/p+1
InChIKeyZSLYPYLCUPBJTJ-UHFFFAOYSA-O
XLogP1.83
TPSA46.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol?
The IUPAC name of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol (CID 8529045) is 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol.
What is the SMILES notation for 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol?
The canonical SMILES for 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol is Oc1ccccc1N1CC[NH+](Cc2cc3c(cc2Br)OCCO3)CC1.
What is the InChIKey of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol?
The InChIKey is ZSLYPYLCUPBJTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BrN2O3/c20-15-12-19-18(24-9-10-25-19)11-14(15)13-21-5-7-22(8-6-21)16-3-1-2-4-17(16)23/h1-4,11-12,23H,5-10,13H2/p+1.
What are the key properties of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol?
2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol has a molecular weight of 406.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol is sourced from PubChem (CID 8529045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).