4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol

C19H23BrN2O — CID 2846203

IUPAC4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol
SMILESCc1ccc(C)c(N2CCN(Cc3cc(Br)ccc3O)CC2)c1
InChIInChI=1S/C19H23BrN2O/c1-14-3-4-15(2)18(11-14)22-9-7-21(8-10-22)13-16-12-17(20)5-6-19(16)23/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyPNXGTIMRVWTPRC-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.09
Rot. Bonds3

About 4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol

4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol (PubChem CID 2846203) has the molecular formula C19H23BrN2O and a molecular weight of 375.31 g/mol. Its IUPAC name is 4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol
PubChem CID2846203
Molecular FormulaC19H23BrN2O
Molecular Weight375.31 g/mol
Exact Mass374.10
IUPAC Name4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol
SMILESCc1ccc(C)c(N2CCN(Cc3cc(Br)ccc3O)CC2)c1
InChIInChI=1S/C19H23BrN2O/c1-14-3-4-15(2)18(11-14)22-9-7-21(8-10-22)13-16-12-17(20)5-6-19(16)23/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyPNXGTIMRVWTPRC-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'}

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Related Compounds

Cambridge id 5429125
CID 783341
4-Bromo-2-[(4-phenylpiperazinyl)methyl]phenol
CID 783701
4-Bromo-2-({4-[(4-ethylphenyl)methyl]piperazin-1-YL}methyl)phenol
CID 1371695
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 5428948
CID 1376470
Cambridge id 5429996
CID 1376500
4-bromo-2-[(E)-{[4-(diethylamino)phenyl]imino}methyl]phenol
CID 681280
4-Bromo-2-{[4-(4-nitrobenzyl)piperazin-1-yl]methyl}phenol
CID 1371211
1-[(5-Bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1377006
4-Bromo-2-[(4-methylanilino)methyl]phenol
CID 4863427
1-[(5-Bromo-2-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 5331506

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol (CID 2846203) is 4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol is Cc1ccc(C)c(N2CCN(Cc3cc(Br)ccc3O)CC2)c1.
What is the InChIKey of 4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol?
The InChIKey is PNXGTIMRVWTPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O/c1-14-3-4-15(2)18(11-14)22-9-7-21(8-10-22)13-16-12-17(20)5-6-19(16)23/h3-6,11-12,23H,7-10,13H2,1-2H3.
What are the key properties of 4-bromo-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-(2,5-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-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 2846203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).