2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid

C13H18BrNO4 — CID 64667110

IUPAC2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid
SMILESCCOc1cc(CN)cc(Br)c1OC(CC)C(=O)O
InChIInChI=1S/C13H18BrNO4/c1-3-10(13(16)17)19-12-9(14)5-8(7-15)6-11(12)18-4-2/h5-6,10H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeyGFBIMGGPDSRHIZ-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.55
Rot. Bonds7

About 2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid

2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid (PubChem CID 64667110) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid
PubChem CID64667110
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid
SMILESCCOc1cc(CN)cc(Br)c1OC(CC)C(=O)O
InChIInChI=1S/C13H18BrNO4/c1-3-10(13(16)17)19-12-9(14)5-8(7-15)6-11(12)18-4-2/h5-6,10H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeyGFBIMGGPDSRHIZ-UHFFFAOYSA-N
XLogP2.55
TPSA81.78 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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]butanamide
CID 62899307
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
2-(2-bromo-6-ethoxy-4-formylphenoxy)butanamide
CID 62901389
[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine
CID 66045664
[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60888518
1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
CID 63929810
[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine
CID 113382696
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
CID 60888713
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-N-cyclopropyl-N-methylacetamide
CID 61488931
2-(2-amino-6-bromo-4-chlorophenoxy)butanoic acid
CID 64667093
2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid
CID 64661147
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid?
The IUPAC name of 2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid (CID 64667110) is 2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid?
The canonical SMILES for 2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid is CCOc1cc(CN)cc(Br)c1OC(CC)C(=O)O.
What is the InChIKey of 2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid?
The InChIKey is GFBIMGGPDSRHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-3-10(13(16)17)19-12-9(14)5-8(7-15)6-11(12)18-4-2/h5-6,10H,3-4,7,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid?
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid has a molecular weight of 332.19 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid is sourced from PubChem (CID 64667110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).