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

C16H18Br2N2O2 — CID 3804469

IUPAC4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
SMILESOc1ccc(Br)cc1CNCCNCc1cc(Br)ccc1O
InChIInChI=1S/C16H18Br2N2O2/c17-13-1-3-15(21)11(7-13)9-19-5-6-20-10-12-8-14(18)2-4-16(12)22/h1-4,7-8,19-22H,5-6,9-10H2
InChIKeyVGRMSWQPLIBDHF-UHFFFAOYSA-N
MW430.14 g/mol
LogP3.50
Rot. Bonds7

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

4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol (PubChem CID 3804469) has the molecular formula C16H18Br2N2O2 and a molecular weight of 430.14 g/mol. Its IUPAC name is 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
PubChem CID3804469
Molecular FormulaC16H18Br2N2O2
Molecular Weight430.14 g/mol
Exact Mass427.97
IUPAC Name4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
SMILESOc1ccc(Br)cc1CNCCNCc1cc(Br)ccc1O
InChIInChI=1S/C16H18Br2N2O2/c17-13-1-3-15(21)11(7-13)9-19-5-6-20-10-12-8-14(18)2-4-16(12)22/h1-4,7-8,19-22H,5-6,9-10H2
InChIKeyVGRMSWQPLIBDHF-UHFFFAOYSA-N
XLogP3.50
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.14
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol (CID 3804469) is 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol is Oc1ccc(Br)cc1CNCCNCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
The InChIKey is VGRMSWQPLIBDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N2O2/c17-13-1-3-15(21)11(7-13)9-19-5-6-20-10-12-8-14(18)2-4-16(12)22/h1-4,7-8,19-22H,5-6,9-10H2.
What are the key properties of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol has a molecular weight of 430.14 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol is sourced from PubChem (CID 3804469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).