2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid

C15H15NO3 — CID 82039012

IUPAC2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid
SMILESCc1ccc(N)cc1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C15H15NO3/c1-10-2-5-12(16)8-14(10)11-3-6-13(7-4-11)19-9-15(17)18/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyPHTKESKMYKZEOV-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.71
Rot. Bonds4

About 2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid

2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid (PubChem CID 82039012) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid
PubChem CID82039012
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid
SMILESCc1ccc(N)cc1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C15H15NO3/c1-10-2-5-12(16)8-14(10)11-3-6-13(7-4-11)19-9-15(17)18/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyPHTKESKMYKZEOV-UHFFFAOYSA-N
XLogP2.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.71
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

2-[4-(5-chloro-2-methylphenyl)phenoxy]acetic acid
CID 82039313
2-[4-(3,5-dimethylphenyl)phenoxy]acetic acid
CID 66680223
4-amino-2-(4-ethoxyphenyl)benzoic acid
CID 82299863
2-[4-(2-carbamoyl-5-methoxyphenyl)phenoxy]acetic acid
CID 67924191
2-[4-(2-hydroxyphenyl)phenoxy]acetic acid
CID 10776663
2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid
CID 132531951
ethane;2-(3-fluoro-4-methylphenoxy)acetic acid
CID 155714293
ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine
CID 170598336
2-[4-(2,5-difluorophenyl)phenoxy]acetic acid
CID 82039119
methyl 5-amino-2-(4-ethoxyphenyl)benzoate
CID 168665644
N-(5-amino-2-methylphenyl)-2-phenoxyacetamide
CID 16794397
2-[3-(2-methylphenyl)phenoxy]acetic acid
CID 39346407

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid (CID 82039012) is 2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid is Cc1ccc(N)cc1-c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid?
The InChIKey is PHTKESKMYKZEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-2-5-12(16)8-14(10)11-3-6-13(7-4-11)19-9-15(17)18/h2-8H,9,16H2,1H3,(H,17,18).
What are the key properties of 2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid?
2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid has a molecular weight of 257.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid is sourced from PubChem (CID 82039012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).