3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid

C11H14BrNO3 — CID 103588253

IUPAC3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1cc(N)cc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-11(2,10(14)15)6-16-9-4-7(12)3-8(13)5-9/h3-5H,6,13H2,1-2H3,(H,14,15)
InChIKeyQUIGRURJCJTIJJ-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.52
Rot. Bonds4

About 3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid

3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid (PubChem CID 103588253) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid
PubChem CID103588253
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1cc(N)cc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-11(2,10(14)15)6-16-9-4-7(12)3-8(13)5-9/h3-5H,6,13H2,1-2H3,(H,14,15)
InChIKeyQUIGRURJCJTIJJ-UHFFFAOYSA-N
XLogP2.52
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79844343
3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622341
3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoic acid
CID 79622347
3-bromo-5-(2-methoxyethoxy)aniline
CID 103588174
3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 81092161
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
3-(3-amino-5-bromophenoxy)propan-1-ol
CID 103588186
3-bromo-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 103588205
3-bromo-5-(2-ethylsulfonylethoxy)aniline
CID 103588124
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid
CID 79623200
3-bromo-5-(2-ethylsulfanylethoxy)aniline
CID 103588150

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid (CID 103588253) is 3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid is CC(C)(COc1cc(N)cc(Br)c1)C(=O)O.
What is the InChIKey of 3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is QUIGRURJCJTIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-11(2,10(14)15)6-16-9-4-7(12)3-8(13)5-9/h3-5H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid?
3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 103588253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).