2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol

C13H20BrNO3 — CID 61069948

IUPAC2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol
SMILESCCNCc1cc(Br)ccc1OCCOCCO
InChIInChI=1S/C13H20BrNO3/c1-2-15-10-11-9-12(14)3-4-13(11)18-8-7-17-6-5-16/h3-4,9,15-16H,2,5-8,10H2,1H3
InChIKeySZERIQWWTDYXCW-UHFFFAOYSA-N
MW318.21 g/mol
LogP1.95
Rot. Bonds9

About 2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol

2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol (PubChem CID 61069948) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol
PubChem CID61069948
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol
SMILESCCNCc1cc(Br)ccc1OCCOCCO
InChIInChI=1S/C13H20BrNO3/c1-2-15-10-11-9-12(14)3-4-13(11)18-8-7-17-6-5-16/h3-4,9,15-16H,2,5-8,10H2,1H3
InChIKeySZERIQWWTDYXCW-UHFFFAOYSA-N
XLogP1.95
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 51.95
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-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588014
N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
N-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 60883674
2-[[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methylamino]ethanol
CID 39317876
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 53338792
N-[[2-(2-butoxyethoxy)-5-methylphenyl]methyl]ethanamine
CID 63323068
2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155250
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol (CID 61069948) is 2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol is CCNCc1cc(Br)ccc1OCCOCCO.
What is the InChIKey of 2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol?
The InChIKey is SZERIQWWTDYXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-2-15-10-11-9-12(14)3-4-13(11)18-8-7-17-6-5-16/h3-4,9,15-16H,2,5-8,10H2,1H3.
What are the key properties of 2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol?
2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol has a molecular weight of 318.21 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol is sourced from PubChem (CID 61069948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).