3-amino-4-(2-tert-butylphenoxy)benzoic acid

C17H19NO3 — CID 63423267

IUPAC3-amino-4-(2-tert-butylphenoxy)benzoic acid
SMILESCC(C)(C)c1ccccc1Oc1ccc(C(=O)O)cc1N
InChIInChI=1S/C17H19NO3/c1-17(2,3)12-6-4-5-7-14(12)21-15-9-8-11(16(19)20)10-13(15)18/h4-10H,18H2,1-3H3,(H,19,20)
InChIKeyAHCGBNGITGSZFK-UHFFFAOYSA-N
MW285.34 g/mol
LogP4.06
Rot. Bonds3

About 3-amino-4-(2-tert-butylphenoxy)benzoic acid

3-amino-4-(2-tert-butylphenoxy)benzoic acid (PubChem CID 63423267) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-amino-4-(2-tert-butylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-tert-butylphenoxy)benzoic acid
PubChem CID63423267
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-amino-4-(2-tert-butylphenoxy)benzoic acid
SMILESCC(C)(C)c1ccccc1Oc1ccc(C(=O)O)cc1N
InChIInChI=1S/C17H19NO3/c1-17(2,3)12-6-4-5-7-14(12)21-15-9-8-11(16(19)20)10-13(15)18/h4-10H,18H2,1-3H3,(H,19,20)
InChIKeyAHCGBNGITGSZFK-UHFFFAOYSA-N
XLogP4.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.06
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

3-(2-tert-butylphenoxy)-4-methylbenzoic acid
CID 105405734
4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746
3-amino-4-[2-(2-hydroxyethyl)phenoxy]benzoic acid
CID 107713832
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708160
1-(3-amino-4-phenoxyphenyl)ethanone
CID 82128259
3-amino-4-(2-methylbutan-2-yloxy)benzoic acid
CID 60987854
4-amino-3-(2-tert-butylanilino)benzoic acid
CID 82777051
5-amino-2-(2-tert-butylphenoxy)benzonitrile
CID 61295995
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
3-amino-4-(2-chlorophenoxy)benzamide
CID 43382705

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-tert-butylphenoxy)benzoic acid?
The IUPAC name of 3-amino-4-(2-tert-butylphenoxy)benzoic acid (CID 63423267) is 3-amino-4-(2-tert-butylphenoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-tert-butylphenoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(2-tert-butylphenoxy)benzoic acid is CC(C)(C)c1ccccc1Oc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-tert-butylphenoxy)benzoic acid?
The InChIKey is AHCGBNGITGSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(2,3)12-6-4-5-7-14(12)21-15-9-8-11(16(19)20)10-13(15)18/h4-10H,18H2,1-3H3,(H,19,20).
What are the key properties of 3-amino-4-(2-tert-butylphenoxy)benzoic acid?
3-amino-4-(2-tert-butylphenoxy)benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-tert-butylphenoxy)benzoic acid is sourced from PubChem (CID 63423267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).