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

C17H19NO3 — CID 107667442

IUPAC2-amino-5-(4-butan-2-ylphenoxy)benzoic acid
SMILESCCC(C)c1ccc(Oc2ccc(N)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H19NO3/c1-3-11(2)12-4-6-13(7-5-12)21-14-8-9-16(18)15(10-14)17(19)20/h4-11H,3,18H2,1-2H3,(H,19,20)
InChIKeyWKJOQOWJAMDHBI-UHFFFAOYSA-N
MW285.34 g/mol
LogP4.27
Rot. Bonds5

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

2-amino-5-(4-butan-2-ylphenoxy)benzoic acid (PubChem CID 107667442) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-amino-5-(4-butan-2-ylphenoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-butan-2-ylphenoxy)benzoic acid
PubChem CID107667442
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-amino-5-(4-butan-2-ylphenoxy)benzoic acid
SMILESCCC(C)c1ccc(Oc2ccc(N)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H19NO3/c1-3-11(2)12-4-6-13(7-5-12)21-14-8-9-16(18)15(10-14)17(19)20/h4-11H,3,18H2,1-2H3,(H,19,20)
InChIKeyWKJOQOWJAMDHBI-UHFFFAOYSA-N
XLogP4.27
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.27
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-amino-5-(3-propan-2-ylphenoxy)benzoic acid
CID 60986562
1-(2-amino-5-phenoxyphenyl)-3-methylbutan-1-one
CID 83988037
2-amino-5-(4-iodophenoxy)benzoic acid
CID 60987724
2-amino-5-(4-carbamoylphenoxy)benzoic acid
CID 60986679
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
3-amino-4-(4-butan-2-ylphenoxy)benzamide
CID 107663745
3-(4-butan-2-ylphenoxy)pyridine-4-carboxylic acid
CID 104629426
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
CID 7100431
4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid
CID 175284259
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573
3-(4-butan-2-ylphenoxy)benzaldehyde
CID 107665630
2-amino-5-(1-ethoxypropan-2-yloxy)benzoic acid
CID 103489388

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-butan-2-ylphenoxy)benzoic acid?
The IUPAC name of 2-amino-5-(4-butan-2-ylphenoxy)benzoic acid (CID 107667442) is 2-amino-5-(4-butan-2-ylphenoxy)benzoic acid.
What is the SMILES notation for 2-amino-5-(4-butan-2-ylphenoxy)benzoic acid?
The canonical SMILES for 2-amino-5-(4-butan-2-ylphenoxy)benzoic acid is CCC(C)c1ccc(Oc2ccc(N)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-amino-5-(4-butan-2-ylphenoxy)benzoic acid?
The InChIKey is WKJOQOWJAMDHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-11(2)12-4-6-13(7-5-12)21-14-8-9-16(18)15(10-14)17(19)20/h4-11H,3,18H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-5-(4-butan-2-ylphenoxy)benzoic acid?
2-amino-5-(4-butan-2-ylphenoxy)benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-butan-2-ylphenoxy)benzoic acid is sourced from PubChem (CID 107667442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).