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

C17H20N2O2 — CID 82777051

IUPAC4-amino-3-(2-tert-butylanilino)benzoic acid
SMILESCC(C)(C)c1ccccc1Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C17H20N2O2/c1-17(2,3)12-6-4-5-7-14(12)19-15-10-11(16(20)21)8-9-13(15)18/h4-10,19H,18H2,1-3H3,(H,20,21)
InChIKeyCCBIOBWDWQODMP-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.01
Rot. Bonds3

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

4-amino-3-(2-tert-butylanilino)benzoic acid (PubChem CID 82777051) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-amino-3-(2-tert-butylanilino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2-tert-butylanilino)benzoic acid
PubChem CID82777051
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-amino-3-(2-tert-butylanilino)benzoic acid
SMILESCC(C)(C)c1ccccc1Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C17H20N2O2/c1-17(2,3)12-6-4-5-7-14(12)19-15-10-11(16(20)21)8-9-13(15)18/h4-10,19H,18H2,1-3H3,(H,20,21)
InChIKeyCCBIOBWDWQODMP-UHFFFAOYSA-N
XLogP4.01
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[2-(dimethylamino)anilino]benzoic acid
CID 106760641
2-N-(2-tert-butylphenyl)-4-chlorobenzene-1,2-diamine
CID 115469018
4-amino-3-(2-bromo-5-methylanilino)benzoic acid
CID 82796286
4-amino-3-(5-chloro-2-methylanilino)benzoic acid
CID 82790344
4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid
CID 104728053
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
4-tert-butyl-3-(carbamothioylamino)benzoic acid
CID 169358028
4-amino-3-(2-methylbutan-2-ylamino)benzoic acid
CID 82791345
4-amino-3-(3-chloroanilino)benzoic acid
CID 82785514
3-amino-4-(2-tert-butylphenoxy)benzoic acid
CID 63423267
3-(4-amino-3-anilinophenyl)benzoic acid
CID 58425607
5-amino-6-(2-tert-butylanilino)pyridine-2-carboxamide
CID 114406741

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-tert-butylanilino)benzoic acid?
The IUPAC name of 4-amino-3-(2-tert-butylanilino)benzoic acid (CID 82777051) is 4-amino-3-(2-tert-butylanilino)benzoic acid.
What is the SMILES notation for 4-amino-3-(2-tert-butylanilino)benzoic acid?
The canonical SMILES for 4-amino-3-(2-tert-butylanilino)benzoic acid is CC(C)(C)c1ccccc1Nc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-(2-tert-butylanilino)benzoic acid?
The InChIKey is CCBIOBWDWQODMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)12-6-4-5-7-14(12)19-15-10-11(16(20)21)8-9-13(15)18/h4-10,19H,18H2,1-3H3,(H,20,21).
What are the key properties of 4-amino-3-(2-tert-butylanilino)benzoic acid?
4-amino-3-(2-tert-butylanilino)benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-tert-butylanilino)benzoic acid is sourced from PubChem (CID 82777051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).