2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol

C18H31Br2NO3 — CID 70600493

IUPAC2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCCCCc1cc(Br)c(O)c(Br)c1.OCCNCCO
InChIInChI=1S/C14H20Br2O.C4H11NO2/c1-2-3-4-5-6-7-8-11-9-12(15)14(17)13(16)10-11;6-3-1-5-2-4-7/h9-10,17H,2-8H2,1H3;5-7H,1-4H2
InChIKeyUOGRYVJROQPJQK-UHFFFAOYSA-N
MW469.26 g/mol
LogP4.38
Rot. Bonds11

About 2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol

2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol (PubChem CID 70600493) has the molecular formula C18H31Br2NO3 and a molecular weight of 469.26 g/mol. Its IUPAC name is 2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol
PubChem CID70600493
Molecular FormulaC18H31Br2NO3
Molecular Weight469.26 g/mol
Exact Mass467.07
IUPAC Name2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCCCCc1cc(Br)c(O)c(Br)c1.OCCNCCO
InChIInChI=1S/C14H20Br2O.C4H11NO2/c1-2-3-4-5-6-7-8-11-9-12(15)14(17)13(16)10-11;6-3-1-5-2-4-7/h9-10,17H,2-8H2,1H3;5-7H,1-4H2
InChIKeyUOGRYVJROQPJQK-UHFFFAOYSA-N
XLogP4.38
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.26
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol
CID 70600575
2,6-dimethyl-4-octadecylphenol
CID 66619575
5-hexylbenzene-1,2,3-triol
CID 54026211
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
dodecan-1-ol;2-(2-hydroxyethylamino)ethanol
CID 174424821
2,4,6-triheptylphenol
CID 139692303
5-icosylbenzene-1,3-diol
CID 15775324
2,6-dimethyl-4-pentylphenol
CID 22625507
5-pentacosylbenzene-1,3-diol
CID 159617875
1,2-dibromo-4-hexylbenzene
CID 54422362
4-butyl-2,6-didodecylphenol
CID 66619638
1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone
CID 21430134

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of 2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol (CID 70600493) is 2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for 2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for 2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol is CCCCCCCCc1cc(Br)c(O)c(Br)c1.OCCNCCO.
What is the InChIKey of 2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol?
The InChIKey is UOGRYVJROQPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O.C4H11NO2/c1-2-3-4-5-6-7-8-11-9-12(15)14(17)13(16)10-11;6-3-1-5-2-4-7/h9-10,17H,2-8H2,1H3;5-7H,1-4H2.
What are the key properties of 2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol?
2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol has a molecular weight of 469.26 g/mol, XLogP of 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 70600493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).