4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol

C28H28Br2N4O2 — CID 15773985

IUPAC4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccc(Br)cc1CN(CCN(Cc1ccccn1)Cc1cc(Br)ccc1O)Cc1ccccn1
InChIInChI=1S/C28H28Br2N4O2/c29-23-7-9-27(35)21(15-23)17-33(19-25-5-1-3-11-31-25)13-14-34(20-26-6-2-4-12-32-26)18-22-16-24(30)8-10-28(22)36/h1-12,15-16,35-36H,13-14,17-20H2
InChIKeyHLMQYHMWLXLAMF-UHFFFAOYSA-N
MW612.37 g/mol
LogP6.12
Rot. Bonds11

About 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol

4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 15773985) has the molecular formula C28H28Br2N4O2 and a molecular weight of 612.37 g/mol. Its IUPAC name is 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID15773985
Molecular FormulaC28H28Br2N4O2
Molecular Weight612.37 g/mol
Exact Mass610.06
IUPAC Name4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccc(Br)cc1CN(CCN(Cc1ccccn1)Cc1cc(Br)ccc1O)Cc1ccccn1
InChIInChI=1S/C28H28Br2N4O2/c29-23-7-9-27(35)21(15-23)17-33(19-25-5-1-3-11-31-25)13-14-34(20-26-6-2-4-12-32-26)18-22-16-24(30)8-10-28(22)36/h1-12,15-16,35-36H,13-14,17-20H2
InChIKeyHLMQYHMWLXLAMF-UHFFFAOYSA-N
XLogP6.12
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.37
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-[(quinolin-8-ylamino)methyl]phenol
CID 889297
2,4-Dibromo-6-[(quinolin-3-ylamino)methyl]phenol
CID 1989794
4-Bromo-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenol
CID 2845733
2,4-dibromo-6-[(Z)-(pyridin-3-ylimino)methyl]phenol
CID 3984426
4-Bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5008754
2-[(E)-2-(5-bromo-2-hydroxyphenyl)vinyl]-1-methylpyridinium
CID 24761569
4-Bromo-2-[(quinolin-3-ylamino)methyl]phenol
CID 929661
2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
2-[6-(3-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091036
2-[6-(3-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091041
3-(2-Phenyl-6-pyridin-2-yl-4-pyridinyl)phenol
CID 46887245
4-Bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 54581977

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 15773985) is 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol is Oc1ccc(Br)cc1CN(CCN(Cc1ccccn1)Cc1cc(Br)ccc1O)Cc1ccccn1.
What is the InChIKey of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is HLMQYHMWLXLAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Br2N4O2/c29-23-7-9-27(35)21(15-23)17-33(19-25-5-1-3-11-31-25)13-14-34(20-26-6-2-4-12-32-26)18-22-16-24(30)8-10-28(22)36/h1-12,15-16,35-36H,13-14,17-20H2.
What are the key properties of 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 612.37 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 15773985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).