3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid

C12H17NO3 — CID 79622080

IUPAC3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1c(N)cccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C12H17NO3/c1-8-9(13)5-4-6-10(8)16-7-12(2,3)11(14)15/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyAMLNKHIENNFQFK-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.07
Rot. Bonds4

About 3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid

3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79622080) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid
PubChem CID79622080
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1c(N)cccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C12H17NO3/c1-8-9(13)5-4-6-10(8)16-7-12(2,3)11(14)15/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyAMLNKHIENNFQFK-UHFFFAOYSA-N
XLogP2.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.07
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-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid
CID 107341870
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
methyl 2-(3-amino-2-methylphenoxy)acetate
CID 43437919
3-(2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 20985587
4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
CID 79621403
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
5-(2-aminophenoxy)-2,2-dimethylpentanoic acid
CID 22155553
2,2-dimethyl-3-(2-propan-2-ylphenoxy)propanoic acid
CID 20986649
3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid
CID 114416096
3-(3-amino-2-methylphenoxy)-2-methylpropanamide
CID 43437797
3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622341
2-methyl-3-propoxyaniline
CID 23134606

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid (CID 79622080) is 3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid is Cc1c(N)cccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is AMLNKHIENNFQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-9(13)5-4-6-10(8)16-7-12(2,3)11(14)15/h4-6H,7,13H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid?
3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79622080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).