4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol

C20H21Br4NO4 — CID 167650255

IUPAC4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol
SMILESO=Cc1cc(Br)c(Br)cc1O.OCC1CCN(Cc2cc(Br)c(Br)cc2O)CC1
InChIInChI=1S/C13H17Br2NO2.C7H4Br2O2/c14-11-5-10(13(18)6-12(11)15)7-16-3-1-9(8-17)2-4-16;8-5-1-4(3-10)7(11)2-6(5)9/h5-6,9,17-18H,1-4,7-8H2;1-3,11H
InChIKeyQLXKYBQQTYTICS-UHFFFAOYSA-N
MW659.01 g/mol
LogP5.85
Rot. Bonds4

About 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol

4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol (PubChem CID 167650255) has the molecular formula C20H21Br4NO4 and a molecular weight of 659.01 g/mol. Its IUPAC name is 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol
PubChem CID167650255
Molecular FormulaC20H21Br4NO4
Molecular Weight659.01 g/mol
Exact Mass654.82
IUPAC Name4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol
SMILESO=Cc1cc(Br)c(Br)cc1O.OCC1CCN(Cc2cc(Br)c(Br)cc2O)CC1
InChIInChI=1S/C13H17Br2NO2.C7H4Br2O2/c14-11-5-10(13(18)6-12(11)15)7-16-3-1-9(8-17)2-4-16;8-5-1-4(3-10)7(11)2-6(5)9/h5-6,9,17-18H,1-4,7-8H2;1-3,11H
InChIKeyQLXKYBQQTYTICS-UHFFFAOYSA-N
XLogP5.85
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.01
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-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

4,5-dibromo-2-(piperidin-1-ylmethyl)phenol
CID 175396121
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
N-[[1-[(2-bromo-5-fluorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80552381
[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371729
4-bromo-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenol
CID 82981617
[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]methanol
CID 43134614
5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde
CID 112626066
2-bromo-4-[(4-ethylpiperidin-1-yl)methyl]phenol
CID 82985669
N-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 102736031
2-[1-[(2-bromo-4-methylphenyl)methyl]piperidin-4-yl]-N-methylacetamide
CID 75439407
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol (CID 167650255) is 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol is O=Cc1cc(Br)c(Br)cc1O.OCC1CCN(Cc2cc(Br)c(Br)cc2O)CC1.
What is the InChIKey of 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol?
The InChIKey is QLXKYBQQTYTICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2.C7H4Br2O2/c14-11-5-10(13(18)6-12(11)15)7-16-3-1-9(8-17)2-4-16;8-5-1-4(3-10)7(11)2-6(5)9/h5-6,9,17-18H,1-4,7-8H2;1-3,11H.
What are the key properties of 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol?
4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol has a molecular weight of 659.01 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 167650255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).