2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol

C27H30Br3N3O3 — CID 177414869

IUPAC2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNC1CC(NCc2cc(Br)ccc2O)CC(NCc2cc(Br)ccc2O)C1
InChIInChI=1S/C27H30Br3N3O3/c28-19-1-4-25(34)16(7-19)13-31-22-10-23(32-14-17-8-20(29)2-5-26(17)35)12-24(11-22)33-15-18-9-21(30)3-6-27(18)36/h1-9,22-24,31-36H,10-15H2
InChIKeyYKSXMEYFFLWXLD-UHFFFAOYSA-N
MW684.27 g/mol
LogP6.05
Rot. Bonds9

About 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol

2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol (PubChem CID 177414869) has the molecular formula C27H30Br3N3O3 and a molecular weight of 684.27 g/mol. Its IUPAC name is 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
PubChem CID177414869
Molecular FormulaC27H30Br3N3O3
Molecular Weight684.27 g/mol
Exact Mass680.98
IUPAC Name2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNC1CC(NCc2cc(Br)ccc2O)CC(NCc2cc(Br)ccc2O)C1
InChIInChI=1S/C27H30Br3N3O3/c28-19-1-4-25(34)16(7-19)13-31-22-10-23(32-14-17-8-20(29)2-5-26(17)35)12-24(11-22)33-15-18-9-21(30)3-6-27(18)36/h1-9,22-24,31-36H,10-15H2
InChIKeyYKSXMEYFFLWXLD-UHFFFAOYSA-N
XLogP6.05
TPSA96.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.27
LogP ≤ 56.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol with MolForge

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Related Compounds

4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 22801896
4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
CID 107737894
4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol
CID 113345596
4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol
CID 103702367
4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride
CID 115616396
4-bromo-2-[[(2-hydroxycyclohexyl)amino]methyl]phenol
CID 103668553
4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol
CID 103846797
4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
CID 115693409
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-bromophenyl)cyclobutan-1-amine
CID 63455619
2-[[(3,5-dimethylcyclohexyl)amino]methyl]-4-fluorophenol
CID 103948788
4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol
CID 115639531

Frequently Asked Questions

What is the IUPAC name of 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol?
The IUPAC name of 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol (CID 177414869) is 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol.
What is the SMILES notation for 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol?
The canonical SMILES for 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol is Oc1ccc(Br)cc1CNC1CC(NCc2cc(Br)ccc2O)CC(NCc2cc(Br)ccc2O)C1.
What is the InChIKey of 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol?
The InChIKey is YKSXMEYFFLWXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Br3N3O3/c28-19-1-4-25(34)16(7-19)13-31-22-10-23(32-14-17-8-20(29)2-5-26(17)35)12-24(11-22)33-15-18-9-21(30)3-6-27(18)36/h1-9,22-24,31-36H,10-15H2.
What are the key properties of 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol?
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol has a molecular weight of 684.27 g/mol, XLogP of 6.05, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol is sourced from PubChem (CID 177414869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).