4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol

C14H13Br2NO2 — CID 139266217

IUPAC4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol
SMILESOc1ccc(Br)cc1CNCc1cc(Br)ccc1O
InChIInChI=1S/C14H13Br2NO2/c15-11-1-3-13(18)9(5-11)7-17-8-10-6-12(16)2-4-14(10)19/h1-6,17-19H,7-8H2
InChIKeyXKDMTYFIBMXKCJ-UHFFFAOYSA-N
MW387.07 g/mol
LogP3.91
Rot. Bonds4

About 4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol

4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol (PubChem CID 139266217) has the molecular formula C14H13Br2NO2 and a molecular weight of 387.07 g/mol. Its IUPAC name is 4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol
PubChem CID139266217
Molecular FormulaC14H13Br2NO2
Molecular Weight387.07 g/mol
Exact Mass384.93
IUPAC Name4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol
SMILESOc1ccc(Br)cc1CNCc1cc(Br)ccc1O
InChIInChI=1S/C14H13Br2NO2/c15-11-1-3-13(18)9(5-11)7-17-8-10-6-12(16)2-4-14(10)19/h1-6,17-19H,7-8H2
InChIKeyXKDMTYFIBMXKCJ-UHFFFAOYSA-N
XLogP3.91
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol (CID 139266217) is 4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol is Oc1ccc(Br)cc1CNCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol?
The InChIKey is XKDMTYFIBMXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2/c15-11-1-3-13(18)9(5-11)7-17-8-10-6-12(16)2-4-14(10)19/h1-6,17-19H,7-8H2.
What are the key properties of 4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol?
4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol has a molecular weight of 387.07 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol is sourced from PubChem (CID 139266217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).