4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol

C19H24BrN2O+ — CID 7441146

IUPAC4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
SMILESCc1cccc(N2CC[NH+](Cc3cc(Br)ccc3O)CC2)c1C
InChIInChI=1S/C19H23BrN2O/c1-14-4-3-5-18(15(14)2)22-10-8-21(9-11-22)13-16-12-17(20)6-7-19(16)23/h3-7,12,23H,8-11,13H2,1-2H3/p+1
InChIKeyZQPDRSZLRAKKNO-UHFFFAOYSA-O
MW376.32 g/mol
LogP2.68
Rot. Bonds3

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

4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol (PubChem CID 7441146) has the molecular formula C19H24BrN2O+ and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
PubChem CID7441146
Molecular FormulaC19H24BrN2O+
Molecular Weight376.32 g/mol
Exact Mass375.11
IUPAC Name4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
SMILESCc1cccc(N2CC[NH+](Cc3cc(Br)ccc3O)CC2)c1C
InChIInChI=1S/C19H23BrN2O/c1-14-4-3-5-18(15(14)2)22-10-8-21(9-11-22)13-16-12-17(20)6-7-19(16)23/h3-7,12,23H,8-11,13H2,1-2H3/p+1
InChIKeyZQPDRSZLRAKKNO-UHFFFAOYSA-O
XLogP2.68
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 6940677
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185112
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 8582652
4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42234256
3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185151
2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
CID 8529045
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8582628
2-(3,4-dihydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 113199055
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol (CID 7441146) is 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol is Cc1cccc(N2CC[NH+](Cc3cc(Br)ccc3O)CC2)c1C.
What is the InChIKey of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol?
The InChIKey is ZQPDRSZLRAKKNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23BrN2O/c1-14-4-3-5-18(15(14)2)22-10-8-21(9-11-22)13-16-12-17(20)6-7-19(16)23/h3-7,12,23H,8-11,13H2,1-2H3/p+1.
What are the key properties of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol?
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol has a molecular weight of 376.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 7441146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).