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

C19H23ClN2O — CID 783737

IUPAC4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol
SMILESCc1ccc(C)c(N2CCN(Cc3cc(Cl)ccc3O)CC2)c1
InChIInChI=1S/C19H23ClN2O/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
InChIKeyJLFCWVOBYKCWIA-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.98
Rot. Bonds3

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

4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol (PubChem CID 783737) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol
PubChem CID783737
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol
SMILESCc1ccc(C)c(N2CCN(Cc3cc(Cl)ccc3O)CC2)c1
InChIInChI=1S/C19H23ClN2O/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
InChIKeyJLFCWVOBYKCWIA-UHFFFAOYSA-N
XLogP3.98
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[[4-(2,5-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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol (CID 783737) is 4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol is Cc1ccc(C)c(N2CCN(Cc3cc(Cl)ccc3O)CC2)c1.
What is the InChIKey of 4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol?
The InChIKey is JLFCWVOBYKCWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O/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-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol?
4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol has a molecular weight of 330.86 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 783737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).