2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid

C13H17BrClNO3 — CID 82781404

IUPAC2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO3/c1-9(11-4-3-10(14)7-12(11)15)16(5-6-19-2)8-13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyHYPZPIRVWBTVDZ-UHFFFAOYSA-N
MW350.64 g/mol
LogP3.20
Rot. Bonds7

About 2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid

2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 82781404) has the molecular formula C13H17BrClNO3 and a molecular weight of 350.64 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
PubChem CID82781404
Molecular FormulaC13H17BrClNO3
Molecular Weight350.64 g/mol
Exact Mass349.01
IUPAC Name2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO3/c1-9(11-4-3-10(14)7-12(11)15)16(5-6-19-2)8-13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyHYPZPIRVWBTVDZ-UHFFFAOYSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-bromo-2-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 82973127
2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid
CID 65067800
2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid
CID 82781210
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067057
2-[1-(2,5-dimethoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067105
1-(4-bromo-2-chlorophenyl)-3-[butan-2-yl(2-methoxyethyl)amino]propan-1-one
CID 82778702
2-[1-(4-hydroxy-3-methoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067506
2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 82781208
3-(4-bromo-2-chlorophenyl)-2-methylbutanoic acid
CID 130917890
(1R)-1-(4-bromo-2-chlorophenyl)-2-methoxyethanamine
CID 130839573
2-[1-(4-bromophenyl)ethyl-propylamino]acetic acid
CID 65064536
methyl (2R)-2-amino-2-(4-bromo-2-chlorophenyl)acetate;hydrochloride
CID 162344269

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid (CID 82781404) is 2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(C)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is HYPZPIRVWBTVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO3/c1-9(11-4-3-10(14)7-12(11)15)16(5-6-19-2)8-13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid?
2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 350.64 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 82781404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).