2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid

C12H13BrClNO5 — CID 63645272

IUPAC2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCOc1ccc(Cl)cc1Br)CC(=O)O
InChIInChI=1S/C12H13BrClNO5/c13-9-5-8(14)1-2-10(9)20-4-3-15(6-11(16)17)7-12(18)19/h1-2,5H,3-4,6-7H2,(H,16,17)(H,18,19)
InChIKeyZDOSLPOEGNXHMS-UHFFFAOYSA-N
MW366.60 g/mol
LogP1.95
Rot. Bonds8

About 2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid

2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 63645272) has the molecular formula C12H13BrClNO5 and a molecular weight of 366.60 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid
PubChem CID63645272
Molecular FormulaC12H13BrClNO5
Molecular Weight366.60 g/mol
Exact Mass364.97
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCOc1ccc(Cl)cc1Br)CC(=O)O
InChIInChI=1S/C12H13BrClNO5/c13-9-5-8(14)1-2-10(9)20-4-3-15(6-11(16)17)7-12(18)19/h1-2,5H,3-4,6-7H2,(H,16,17)(H,18,19)
InChIKeyZDOSLPOEGNXHMS-UHFFFAOYSA-N
XLogP1.95
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid
CID 119346356
2-[carboxymethyl-[2-(2-chlorophenoxy)ethyl]amino]acetic acid
CID 63646826
2-[2-(2-bromo-4-chlorophenoxy)ethyl-ethylamino]ethanol
CID 60685923
2-[2-(2-bromo-4-chlorophenoxy)ethyl-propylamino]ethanol
CID 60694635
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 60831363
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
2-[2-(2-chlorophenoxy)ethyl-propylamino]acetic acid
CID 54899208
methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60971207
2-[butan-2-yl-[2-(2,4-dichlorophenoxy)ethyl]amino]acetic acid
CID 60833285
3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid
CID 2924165
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
ethyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43365233

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid (CID 63645272) is 2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CCOc1ccc(Cl)cc1Br)CC(=O)O.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is ZDOSLPOEGNXHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO5/c13-9-5-8(14)1-2-10(9)20-4-3-15(6-11(16)17)7-12(18)19/h1-2,5H,3-4,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid?
2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 366.60 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 63645272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).