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

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Related Compounds

2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
CID 9028151
2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8529078
2-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8528521
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
CID 2381540
1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 6962469
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol
CID 2428015
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]naphthalen-1-ol
CID 2475720
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528960
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397346
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6958469

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).