2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol

C14H21Br2NO3 — CID 107742869

IUPAC2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
SMILESCC(C)NCc1cc(Br)c(OCCOCCO)c(Br)c1
InChIInChI=1S/C14H21Br2NO3/c1-10(2)17-9-11-7-12(15)14(13(16)8-11)20-6-5-19-4-3-18/h7-8,10,17-18H,3-6,9H2,1-2H3
InChIKeyHAOOTNHOGDAYIE-UHFFFAOYSA-N
MW411.13 g/mol
LogP3.10
Rot. Bonds9

About 2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol

2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol (PubChem CID 107742869) has the molecular formula C14H21Br2NO3 and a molecular weight of 411.13 g/mol. Its IUPAC name is 2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
PubChem CID107742869
Molecular FormulaC14H21Br2NO3
Molecular Weight411.13 g/mol
Exact Mass408.99
IUPAC Name2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
SMILESCC(C)NCc1cc(Br)c(OCCOCCO)c(Br)c1
InChIInChI=1S/C14H21Br2NO3/c1-10(2)17-9-11-7-12(15)14(13(16)8-11)20-6-5-19-4-3-18/h7-8,10,17-18H,3-6,9H2,1-2H3
InChIKeyHAOOTNHOGDAYIE-UHFFFAOYSA-N
XLogP3.10
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.13
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine
CID 107742720
3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 107743056
N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 43626976
2-[2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
CID 104664875
N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine
CID 107742792
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
(2R)-N-[(3,5-dibromo-4-propoxyphenyl)methyl]butan-2-amine
CID 29223251
(2R)-2-[(3,5-dibromo-4-propoxyphenyl)methylamino]butan-1-ol
CID 29223205
2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol
CID 139790389
4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]butan-1-ol
CID 79891366
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 60925434

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol (CID 107742869) is 2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol is CC(C)NCc1cc(Br)c(OCCOCCO)c(Br)c1.
What is the InChIKey of 2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol?
The InChIKey is HAOOTNHOGDAYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2NO3/c1-10(2)17-9-11-7-12(15)14(13(16)8-11)20-6-5-19-4-3-18/h7-8,10,17-18H,3-6,9H2,1-2H3.
What are the key properties of 2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol?
2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol has a molecular weight of 411.13 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol is sourced from PubChem (CID 107742869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).