4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol

C13H19BrN2O — CID 782390

IUPAC4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol
SMILESCCN1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C13H19BrN2O/c1-2-15-5-7-16(8-6-15)10-11-9-12(14)3-4-13(11)17/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyXATJQMQCTCNHKL-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.29
Rot. Bonds3

About 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol

4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol (PubChem CID 782390) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol
PubChem CID782390
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol
SMILESCCN1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C13H19BrN2O/c1-2-15-5-7-16(8-6-15)10-11-9-12(14)3-4-13(11)17/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyXATJQMQCTCNHKL-UHFFFAOYSA-N
XLogP2.29
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.29
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-ethylpiperazin-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-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol (CID 782390) is 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol is CCN1CCN(Cc2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol?
The InChIKey is XATJQMQCTCNHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-2-15-5-7-16(8-6-15)10-11-9-12(14)3-4-13(11)17/h3-4,9,17H,2,5-8,10H2,1H3.
What are the key properties of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol?
4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol has a molecular weight of 299.21 g/mol, XLogP of 2.29, 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-ethylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 782390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).