5-amino-2-(4-propan-2-ylphenoxy)benzoic acid

C16H17NO3 — CID 60988094

IUPAC5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1ccc(Oc2ccc(N)cc2C(=O)O)cc1
InChIInChI=1S/C16H17NO3/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(17)9-14(15)16(18)19/h3-10H,17H2,1-2H3,(H,18,19)
InChIKeyHCLIEQSTFURIGF-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.88
Rot. Bonds4

About 5-amino-2-(4-propan-2-ylphenoxy)benzoic acid

5-amino-2-(4-propan-2-ylphenoxy)benzoic acid (PubChem CID 60988094) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-amino-2-(4-propan-2-ylphenoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
PubChem CID60988094
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1ccc(Oc2ccc(N)cc2C(=O)O)cc1
InChIInChI=1S/C16H17NO3/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(17)9-14(15)16(18)19/h3-10H,17H2,1-2H3,(H,18,19)
InChIKeyHCLIEQSTFURIGF-UHFFFAOYSA-N
XLogP3.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.88
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

5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
5-amino-2-(4-propoxyphenoxy)benzoic acid
CID 60987362
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
5-amino-2-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 60987032
2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
CID 18381152
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
4-methyl-3-(4-propan-2-ylphenoxy)aniline
CID 155433623
bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone
CID 139784246
5-amino-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793229
5-amino-2-(3-ethoxyphenoxy)benzoic acid
CID 62338276
methyl 5-amino-2-phenoxybenzoate
CID 23019285

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-propan-2-ylphenoxy)benzoic acid?
The IUPAC name of 5-amino-2-(4-propan-2-ylphenoxy)benzoic acid (CID 60988094) is 5-amino-2-(4-propan-2-ylphenoxy)benzoic acid.
What is the SMILES notation for 5-amino-2-(4-propan-2-ylphenoxy)benzoic acid?
The canonical SMILES for 5-amino-2-(4-propan-2-ylphenoxy)benzoic acid is CC(C)c1ccc(Oc2ccc(N)cc2C(=O)O)cc1.
What is the InChIKey of 5-amino-2-(4-propan-2-ylphenoxy)benzoic acid?
The InChIKey is HCLIEQSTFURIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(17)9-14(15)16(18)19/h3-10H,17H2,1-2H3,(H,18,19).
What are the key properties of 5-amino-2-(4-propan-2-ylphenoxy)benzoic acid?
5-amino-2-(4-propan-2-ylphenoxy)benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-propan-2-ylphenoxy)benzoic acid is sourced from PubChem (CID 60988094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).