3-amino-2-(3-methylphenoxy)benzoic acid

C14H13NO3 — CID 112579601

IUPAC3-amino-2-(3-methylphenoxy)benzoic acid
SMILESCc1cccc(Oc2c(N)cccc2C(=O)O)c1
InChIInChI=1S/C14H13NO3/c1-9-4-2-5-10(8-9)18-13-11(14(16)17)6-3-7-12(13)15/h2-8H,15H2,1H3,(H,16,17)
InChIKeyZXWMVPJYORHHNQ-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.07
Rot. Bonds3

About 3-amino-2-(3-methylphenoxy)benzoic acid

3-amino-2-(3-methylphenoxy)benzoic acid (PubChem CID 112579601) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-amino-2-(3-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(3-methylphenoxy)benzoic acid
PubChem CID112579601
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-amino-2-(3-methylphenoxy)benzoic acid
SMILESCc1cccc(Oc2c(N)cccc2C(=O)O)c1
InChIInChI=1S/C14H13NO3/c1-9-4-2-5-10(8-9)18-13-11(14(16)17)6-3-7-12(13)15/h2-8H,15H2,1H3,(H,16,17)
InChIKeyZXWMVPJYORHHNQ-UHFFFAOYSA-N
XLogP3.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.07
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

ethyl 3-amino-2-(3-methylphenoxy)benzoate
CID 115935608
3-fluoro-2-(3-methylphenoxy)benzoic acid
CID 55101471
3-amino-2-(2-chloro-5-methylphenoxy)benzoic acid
CID 112579753
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate
CID 115935607
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102982925
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-aminooxybenzoic acid
CID 54335840
3-chloro-2-(3,5-dimethylphenoxy)benzoic acid
CID 114067369
3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid
CID 115935660
3-amino-2-(3-tert-butylphenoxy)benzamide
CID 115935728

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methylphenoxy)benzoic acid?
The IUPAC name of 3-amino-2-(3-methylphenoxy)benzoic acid (CID 112579601) is 3-amino-2-(3-methylphenoxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(3-methylphenoxy)benzoic acid?
The canonical SMILES for 3-amino-2-(3-methylphenoxy)benzoic acid is Cc1cccc(Oc2c(N)cccc2C(=O)O)c1.
What is the InChIKey of 3-amino-2-(3-methylphenoxy)benzoic acid?
The InChIKey is ZXWMVPJYORHHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9-4-2-5-10(8-9)18-13-11(14(16)17)6-3-7-12(13)15/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-(3-methylphenoxy)benzoic acid?
3-amino-2-(3-methylphenoxy)benzoic acid has a molecular weight of 243.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-methylphenoxy)benzoic acid is sourced from PubChem (CID 112579601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).