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

C21H27NO2 — CID 139034527

IUPAC4-tert-butyl-2-(3-tert-butylanilino)benzoic acid
SMILESCC(C)(C)c1cccc(Nc2cc(C(C)(C)C)ccc2C(=O)O)c1
InChIInChI=1S/C21H27NO2/c1-20(2,3)14-8-7-9-16(12-14)22-18-13-15(21(4,5)6)10-11-17(18)19(23)24/h7-13,22H,1-6H3,(H,23,24)
InChIKeyPOUKUSAOITZZGR-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.72
Rot. Bonds3

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

4-tert-butyl-2-(3-tert-butylanilino)benzoic acid (PubChem CID 139034527) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-tert-butylanilino)benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(3-tert-butylanilino)benzoic acid
PubChem CID139034527
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name4-tert-butyl-2-(3-tert-butylanilino)benzoic acid
SMILESCC(C)(C)c1cccc(Nc2cc(C(C)(C)C)ccc2C(=O)O)c1
InChIInChI=1S/C21H27NO2/c1-20(2,3)14-8-7-9-16(12-14)22-18-13-15(21(4,5)6)10-11-17(18)19(23)24/h7-13,22H,1-6H3,(H,23,24)
InChIKeyPOUKUSAOITZZGR-UHFFFAOYSA-N
XLogP5.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-tert-butyl-N-(3-tert-butylphenyl)benzamide
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5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 70846934
4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid
CID 59808561
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
2-acetamido-5-tert-butylbenzoic acid
CID 42560637
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
4-(3-tert-butylbenzoyl)phthalic acid
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-tert-butylanilino)benzoic acid?
The IUPAC name of 4-tert-butyl-2-(3-tert-butylanilino)benzoic acid (CID 139034527) is 4-tert-butyl-2-(3-tert-butylanilino)benzoic acid.
What is the SMILES notation for 4-tert-butyl-2-(3-tert-butylanilino)benzoic acid?
The canonical SMILES for 4-tert-butyl-2-(3-tert-butylanilino)benzoic acid is CC(C)(C)c1cccc(Nc2cc(C(C)(C)C)ccc2C(=O)O)c1.
What is the InChIKey of 4-tert-butyl-2-(3-tert-butylanilino)benzoic acid?
The InChIKey is POUKUSAOITZZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-20(2,3)14-8-7-9-16(12-14)22-18-13-15(21(4,5)6)10-11-17(18)19(23)24/h7-13,22H,1-6H3,(H,23,24).
What are the key properties of 4-tert-butyl-2-(3-tert-butylanilino)benzoic acid?
4-tert-butyl-2-(3-tert-butylanilino)benzoic acid has a molecular weight of 325.45 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-tert-butylanilino)benzoic acid is sourced from PubChem (CID 139034527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).