2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid

C13H18BrNO4 — CID 66534018

IUPAC2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)c(Br)cc1OC
InChIInChI=1S/C13H18BrNO4/c1-4-19-12-5-9(7-15-8(2)13(16)17)10(14)6-11(12)18-3/h5-6,8,15H,4,7H2,1-3H3,(H,16,17)
InChIKeyXPXFOOITCDMGFF-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.42
Rot. Bonds7

About 2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid

2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid (PubChem CID 66534018) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
PubChem CID66534018
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)c(Br)cc1OC
InChIInChI=1S/C13H18BrNO4/c1-4-19-12-5-9(7-15-8(2)13(16)17)10(14)6-11(12)18-3/h5-6,8,15H,4,7H2,1-3H3,(H,16,17)
InChIKeyXPXFOOITCDMGFF-UHFFFAOYSA-N
XLogP2.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66535750
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66533562
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate
CID 134973675
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254885
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66532345
1-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-phenylhydrazine
CID 169386040

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid (CID 66534018) is 2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid is CCOc1cc(CNC(C)C(=O)O)c(Br)cc1OC.
What is the InChIKey of 2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid?
The InChIKey is XPXFOOITCDMGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-4-19-12-5-9(7-15-8(2)13(16)17)10(14)6-11(12)18-3/h5-6,8,15H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid?
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid has a molecular weight of 332.19 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 66534018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).