2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol

C19H24Br2N2O2 — CID 135362270

IUPAC2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol
SMILESCc1cc(Br)c(O)c(CNCCCNCc2cc(C)cc(Br)c2O)c1
InChIInChI=1S/C19H24Br2N2O2/c1-12-6-14(18(24)16(20)8-12)10-22-4-3-5-23-11-15-7-13(2)9-17(21)19(15)25/h6-9,22-25H,3-5,10-11H2,1-2H3
InChIKeyPUWQXQUZEMXEMD-UHFFFAOYSA-N
MW472.22 g/mol
LogP4.51
Rot. Bonds8

About 2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol

2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol (PubChem CID 135362270) has the molecular formula C19H24Br2N2O2 and a molecular weight of 472.22 g/mol. Its IUPAC name is 2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol
PubChem CID135362270
Molecular FormulaC19H24Br2N2O2
Molecular Weight472.22 g/mol
Exact Mass470.02
IUPAC Name2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol
SMILESCc1cc(Br)c(O)c(CNCCCNCc2cc(C)cc(Br)c2O)c1
InChIInChI=1S/C19H24Br2N2O2/c1-12-6-14(18(24)16(20)8-12)10-22-4-3-5-23-11-15-7-13(2)9-17(21)19(15)25/h6-9,22-25H,3-5,10-11H2,1-2H3
InChIKeyPUWQXQUZEMXEMD-UHFFFAOYSA-N
XLogP4.51
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.22
LogP ≤ 54.51
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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Related Compounds

2-bromo-6-[(3-bromo-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 23386525
2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 115904465
3-(3-bromo-2-hydroxy-5-methylphenyl)propanal
CID 166772839
2-bromo-4-methyl-6-(propylaminomethyl)aniline
CID 143776223
2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol
CID 21057500
2-(3-amino-2-methylpropyl)-6-bromo-4-methylphenol
CID 83901631
3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide
CID 104586806
3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol
CID 103992462
2-bromo-6-[(3-methoxypropylamino)methyl]phenol
CID 61390597
2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol
CID 107740808
2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 107740696

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol?
The IUPAC name of 2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol (CID 135362270) is 2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol.
What is the SMILES notation for 2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol?
The canonical SMILES for 2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol is Cc1cc(Br)c(O)c(CNCCCNCc2cc(C)cc(Br)c2O)c1.
What is the InChIKey of 2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol?
The InChIKey is PUWQXQUZEMXEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Br2N2O2/c1-12-6-14(18(24)16(20)8-12)10-22-4-3-5-23-11-15-7-13(2)9-17(21)19(15)25/h6-9,22-25H,3-5,10-11H2,1-2H3.
What are the key properties of 2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol?
2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol has a molecular weight of 472.22 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol is sourced from PubChem (CID 135362270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).