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

C15H25Br2NO3 — CID 70600575

IUPAC2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCc1cc(Br)c(O)c(Br)c1.OCCNCCO
InChIInChI=1S/C11H14Br2O.C4H11NO2/c1-2-3-4-5-8-6-9(12)11(14)10(13)7-8;6-3-1-5-2-4-7/h6-7,14H,2-5H2,1H3;5-7H,1-4H2
InChIKeyHXGHRBHBAUCWLP-UHFFFAOYSA-N
MW427.18 g/mol
LogP3.21
Rot. Bonds8

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

2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol (PubChem CID 70600575) has the molecular formula C15H25Br2NO3 and a molecular weight of 427.18 g/mol. Its IUPAC name is 2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol
PubChem CID70600575
Molecular FormulaC15H25Br2NO3
Molecular Weight427.18 g/mol
Exact Mass425.02
IUPAC Name2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCc1cc(Br)c(O)c(Br)c1.OCCNCCO
InChIInChI=1S/C11H14Br2O.C4H11NO2/c1-2-3-4-5-8-6-9(12)11(14)10(13)7-8;6-3-1-5-2-4-7/h6-7,14H,2-5H2,1H3;5-7H,1-4H2
InChIKeyHXGHRBHBAUCWLP-UHFFFAOYSA-N
XLogP3.21
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 53.21
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-octylphenol;2-(2-hydroxyethylamino)ethanol
CID 70600493
2,6-dimethyl-4-pentylphenol
CID 22625507
2-(2-hydroxyethylamino)ethanol;N-pentylpentan-1-amine
CID 161423739
2,6-dimethyl-4-octadecylphenol
CID 66619575
5-hexylbenzene-1,2,3-triol
CID 54026211
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
CID 175718629
CID 175718629
2,4,6-triheptylphenol
CID 139692303
2,6-diethyl-4-pentylphenol
CID 66879488
dodecan-1-ol;2-(2-hydroxyethylamino)ethanol
CID 174424821
1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone
CID 21430134
5-pentacosylbenzene-1,3-diol
CID 159617875

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of 2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol (CID 70600575) is 2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for 2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for 2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol is CCCCCc1cc(Br)c(O)c(Br)c1.OCCNCCO.
What is the InChIKey of 2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol?
The InChIKey is HXGHRBHBAUCWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2O.C4H11NO2/c1-2-3-4-5-8-6-9(12)11(14)10(13)7-8;6-3-1-5-2-4-7/h6-7,14H,2-5H2,1H3;5-7H,1-4H2.
What are the key properties of 2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol?
2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol has a molecular weight of 427.18 g/mol, XLogP of 3.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 70600575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).