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

C17H20Br2N2O2 — CID 12049126

IUPAC4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol
SMILESCC(CNCc1cc(Br)ccc1O)NCc1cc(Br)ccc1O
InChIInChI=1S/C17H20Br2N2O2/c1-11(21-10-13-7-15(19)3-5-17(13)23)8-20-9-12-6-14(18)2-4-16(12)22/h2-7,11,20-23H,8-10H2,1H3
InChIKeyJUMGESOPTONAHB-UHFFFAOYSA-N
MW444.17 g/mol
LogP3.89
Rot. Bonds7

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

4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol (PubChem CID 12049126) has the molecular formula C17H20Br2N2O2 and a molecular weight of 444.17 g/mol. Its IUPAC name is 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol
PubChem CID12049126
Molecular FormulaC17H20Br2N2O2
Molecular Weight444.17 g/mol
Exact Mass441.99
IUPAC Name4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol
SMILESCC(CNCc1cc(Br)ccc1O)NCc1cc(Br)ccc1O
InChIInChI=1S/C17H20Br2N2O2/c1-11(21-10-13-7-15(19)3-5-17(13)23)8-20-9-12-6-14(18)2-4-16(12)22/h2-7,11,20-23H,8-10H2,1H3
InChIKeyJUMGESOPTONAHB-UHFFFAOYSA-N
XLogP3.89
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.17
LogP ≤ 53.89
H-Bond Donors ≤ 54
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 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol (CID 12049126) is 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol is CC(CNCc1cc(Br)ccc1O)NCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol?
The InChIKey is JUMGESOPTONAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2O2/c1-11(21-10-13-7-15(19)3-5-17(13)23)8-20-9-12-6-14(18)2-4-16(12)22/h2-7,11,20-23H,8-10H2,1H3.
What are the key properties of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol?
4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol has a molecular weight of 444.17 g/mol, XLogP of 3.89, 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]propylamino]methyl]phenol is sourced from PubChem (CID 12049126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).