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

C12H17NO3 — CID 79622341

IUPAC3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ccc1N
InChIInChI=1S/C12H17NO3/c1-8-6-9(4-5-10(8)13)16-7-12(2,3)11(14)15/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyCITZJMIXMXDHOV-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.07
Rot. Bonds4

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

3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79622341) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
PubChem CID79622341
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ccc1N
InChIInChI=1S/C12H17NO3/c1-8-6-9(4-5-10(8)13)16-7-12(2,3)11(14)15/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyCITZJMIXMXDHOV-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-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 107168426
3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79620794
3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoic acid
CID 79622347
4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
CID 79621403
3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid
CID 114416096
3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79844343
3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid
CID 103588253
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid (CID 79622341) is 3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ccc1N.
What is the InChIKey of 3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is CITZJMIXMXDHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-6-9(4-5-10(8)13)16-7-12(2,3)11(14)15/h4-6H,7,13H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid?
3-(4-amino-3-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-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79622341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).