3-amino-4-(2-methylprop-2-enoxy)benzoic acid

C11H13NO3 — CID 82057319

IUPAC3-amino-4-(2-methylprop-2-enoxy)benzoic acid
SMILESC=C(C)COc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H13NO3/c1-7(2)6-15-10-4-3-8(11(13)14)5-9(10)12/h3-5H,1,6,12H2,2H3,(H,13,14)
InChIKeyCXTGNGKWWGQQGU-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.92
Rot. Bonds4

About 3-amino-4-(2-methylprop-2-enoxy)benzoic acid

3-amino-4-(2-methylprop-2-enoxy)benzoic acid (PubChem CID 82057319) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-amino-4-(2-methylprop-2-enoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-methylprop-2-enoxy)benzoic acid
PubChem CID82057319
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-amino-4-(2-methylprop-2-enoxy)benzoic acid
SMILESC=C(C)COc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H13NO3/c1-7(2)6-15-10-4-3-8(11(13)14)5-9(10)12/h3-5H,1,6,12H2,2H3,(H,13,14)
InChIKeyCXTGNGKWWGQQGU-UHFFFAOYSA-N
XLogP1.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate
CID 82057396
3-amino-4-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 82070436
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide
CID 82070460
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid
CID 43379773
4-amino-3-(carboxymethoxy)benzoic acid
CID 11310358
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 84712348
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methylprop-2-enoxy)benzoic acid?
The IUPAC name of 3-amino-4-(2-methylprop-2-enoxy)benzoic acid (CID 82057319) is 3-amino-4-(2-methylprop-2-enoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-methylprop-2-enoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(2-methylprop-2-enoxy)benzoic acid is C=C(C)COc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-methylprop-2-enoxy)benzoic acid?
The InChIKey is CXTGNGKWWGQQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(2)6-15-10-4-3-8(11(13)14)5-9(10)12/h3-5H,1,6,12H2,2H3,(H,13,14).
What are the key properties of 3-amino-4-(2-methylprop-2-enoxy)benzoic acid?
3-amino-4-(2-methylprop-2-enoxy)benzoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methylprop-2-enoxy)benzoic acid is sourced from PubChem (CID 82057319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).