4-amino-3-(4-tert-butylphenyl)benzoic acid

C17H19NO2 — CID 82305590

IUPAC4-amino-3-(4-tert-butylphenyl)benzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)O)ccc2N)cc1
InChIInChI=1S/C17H19NO2/c1-17(2,3)13-7-4-11(5-8-13)14-10-12(16(19)20)6-9-15(14)18/h4-10H,18H2,1-3H3,(H,19,20)
InChIKeyZEDHPUDWVHAEFB-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.93
Rot. Bonds2

About 4-amino-3-(4-tert-butylphenyl)benzoic acid

4-amino-3-(4-tert-butylphenyl)benzoic acid (PubChem CID 82305590) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-amino-3-(4-tert-butylphenyl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(4-tert-butylphenyl)benzoic acid
PubChem CID82305590
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-amino-3-(4-tert-butylphenyl)benzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)O)ccc2N)cc1
InChIInChI=1S/C17H19NO2/c1-17(2,3)13-7-4-11(5-8-13)14-10-12(16(19)20)6-9-15(14)18/h4-10H,18H2,1-3H3,(H,19,20)
InChIKeyZEDHPUDWVHAEFB-UHFFFAOYSA-N
XLogP3.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(3,5-dimethylphenyl)benzoic acid
CID 82292985
2-[4-(2-amino-5-tert-butylphenyl)phenyl]-4-tert-butylaniline
CID 52936811
4-amino-3-(4-ethoxyphenyl)benzoic acid
CID 82299861
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
4-[2-amino-5-(2-hydroxyethylamino)phenyl]benzoic acid
CID 18371515
4-(4-tert-butylphenyl)-3-(dimethylsulfamoyl)benzoic acid
CID 16768903
methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
CID 139147300
4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
CID 170555585
4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid
CID 18371553
1-[4-(2,5-diaminophenyl)phenyl]ethanone
CID 18371663

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-tert-butylphenyl)benzoic acid?
The IUPAC name of 4-amino-3-(4-tert-butylphenyl)benzoic acid (CID 82305590) is 4-amino-3-(4-tert-butylphenyl)benzoic acid.
What is the SMILES notation for 4-amino-3-(4-tert-butylphenyl)benzoic acid?
The canonical SMILES for 4-amino-3-(4-tert-butylphenyl)benzoic acid is CC(C)(C)c1ccc(-c2cc(C(=O)O)ccc2N)cc1.
What is the InChIKey of 4-amino-3-(4-tert-butylphenyl)benzoic acid?
The InChIKey is ZEDHPUDWVHAEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-17(2,3)13-7-4-11(5-8-13)14-10-12(16(19)20)6-9-15(14)18/h4-10H,18H2,1-3H3,(H,19,20).
What are the key properties of 4-amino-3-(4-tert-butylphenyl)benzoic acid?
4-amino-3-(4-tert-butylphenyl)benzoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-tert-butylphenyl)benzoic acid is sourced from PubChem (CID 82305590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).