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

C19H23BrN2O — CID 1376470

IUPAC4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol
SMILESCc1cccc(N2CCN(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
InChIKeyZQPDRSZLRAKKNO-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.09
Rot. Bonds3

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

4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol (PubChem CID 1376470) has the molecular formula C19H23BrN2O and a molecular weight of 375.31 g/mol. Its IUPAC name is 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol
PubChem CID1376470
Molecular FormulaC19H23BrN2O
Molecular Weight375.31 g/mol
Exact Mass374.10
IUPAC Name4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol
SMILESCc1cccc(N2CCN(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
InChIKeyZQPDRSZLRAKKNO-UHFFFAOYSA-N
XLogP4.09
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

Cambridge id 5429125
CID 783341
4-Bromo-2-[(4-phenylpiperazinyl)methyl]phenol
CID 783701
4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 11516640
2-{[4-(2,3-Dimethylphenyl)piperazin-1-yl]methyl}phenol
CID 782968
Cambridge id 5431812
CID 2846203
4-Bromo-2-{[4-(4-nitrobenzyl)piperazin-1-yl]methyl}phenol
CID 1371211
4-Bromo-2-({4-[2-(trifluoromethyl)benzyl]piperazin-1-yl}methyl)phenol
CID 1371216
4-Bromo-2-[[[4-(1-methylethyl)phenyl]amino]methyl]phenol
CID 3604512
Cambridge id 5258774
CID 1376849
Cambridge id 5425290
CID 2845799
2,4-Dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol
CID 1070279
2,4-Dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol
CID 1376459

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol (CID 1376470) is 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol is Cc1cccc(N2CCN(Cc3cc(Br)ccc3O)CC2)c1C.
What is the InChIKey of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol?
The InChIKey is ZQPDRSZLRAKKNO-UHFFFAOYSA-N. 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.
What are the key properties of 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol has a molecular weight of 375.31 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1376470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).