2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol

C13H18Br2N2O2 — CID 1377535

IUPAC2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
SMILESOCCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1
InChIInChI=1S/C13H18Br2N2O2/c14-11-7-10(13(19)12(15)8-11)9-17-3-1-16(2-4-17)5-6-18/h7-8,18-19H,1-6,9H2
InChIKeyIKFLRSVQSSENPO-UHFFFAOYSA-N
MW394.11 g/mol
LogP2.03
Rot. Bonds4

About 2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol

2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol (PubChem CID 1377535) has the molecular formula C13H18Br2N2O2 and a molecular weight of 394.11 g/mol. Its IUPAC name is 2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
PubChem CID1377535
Molecular FormulaC13H18Br2N2O2
Molecular Weight394.11 g/mol
Exact Mass391.97
IUPAC Name2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
SMILESOCCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1
InChIInChI=1S/C13H18Br2N2O2/c14-11-7-10(13(19)12(15)8-11)9-17-3-1-16(2-4-17)5-6-18/h7-8,18-19H,1-6,9H2
InChIKeyIKFLRSVQSSENPO-UHFFFAOYSA-N
XLogP2.03
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.11
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol (CID 1377535) is 2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol is OCCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1.
What is the InChIKey of 2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is IKFLRSVQSSENPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2/c14-11-7-10(13(19)12(15)8-11)9-17-3-1-16(2-4-17)5-6-18/h7-8,18-19H,1-6,9H2.
What are the key properties of 2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 394.11 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1377535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).