3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid

C12H16BrNO3 — CID 79844343

IUPAC3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1cc(Br)cc(N)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-7-4-8(13)5-9(14)10(7)17-6-12(2,3)11(15)16/h4-5H,6,14H2,1-3H3,(H,15,16)
InChIKeyDSPJDQTWDDNSLL-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.83
Rot. Bonds4

About 3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid

3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79844343) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid
PubChem CID79844343
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1cc(Br)cc(N)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-7-4-8(13)5-9(14)10(7)17-6-12(2,3)11(15)16/h4-5H,6,14H2,1-3H3,(H,15,16)
InChIKeyDSPJDQTWDDNSLL-UHFFFAOYSA-N
XLogP2.83
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.83
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-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622341
3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid
CID 103588253
2-(2-amino-4-bromo-6-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 79844124
3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid
CID 114416096
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid
CID 115460531
5-bromo-2-(methoxymethoxy)-3-methylaniline
CID 79844363
2-(2-amino-4-bromo-6-methylphenoxy)-N-ethyl-N-methylacetamide
CID 79843874
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 79844920
5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline
CID 107898644
3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79620794

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid (CID 79844343) is 3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid is Cc1cc(Br)cc(N)c1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is DSPJDQTWDDNSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7-4-8(13)5-9(14)10(7)17-6-12(2,3)11(15)16/h4-5H,6,14H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid?
3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79844343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).