4-[(4-tert-butylphenyl)methylideneamino]benzoic acid

C18H19NO2 — CID 45483280

IUPAC4-[(4-tert-butylphenyl)methylideneamino]benzoic acid
SMILESCC(C)(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H19NO2/c1-18(2,3)15-8-4-13(5-9-15)12-19-16-10-6-14(7-11-16)17(20)21/h4-12H,1-3H3,(H,20,21)/b19-12+
InChIKeyCZLMLVYXQCJOGH-XDHOZWIPSA-N
MW281.36 g/mol
LogP4.43
Rot. Bonds3

About 4-[(4-tert-butylphenyl)methylideneamino]benzoic acid

4-[(4-tert-butylphenyl)methylideneamino]benzoic acid (PubChem CID 45483280) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methylideneamino]benzoic acid
PubChem CID45483280
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name4-[(4-tert-butylphenyl)methylideneamino]benzoic acid
SMILESCC(C)(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H19NO2/c1-18(2,3)15-8-4-13(5-9-15)12-19-16-10-6-14(7-11-16)17(20)21/h4-12H,1-3H3,(H,20,21)/b19-12+
InChIKeyCZLMLVYXQCJOGH-XDHOZWIPSA-N
XLogP4.43
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(4-tert-butylphenyl)methylideneamino]benzoic acid (CID 45483280) is 4-[(4-tert-butylphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(4-tert-butylphenyl)methylideneamino]benzoic acid is CC(C)(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methylideneamino]benzoic acid?
The InChIKey is CZLMLVYXQCJOGH-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H19NO2/c1-18(2,3)15-8-4-13(5-9-15)12-19-16-10-6-14(7-11-16)17(20)21/h4-12H,1-3H3,(H,20,21)/b19-12+.
What are the key properties of 4-[(4-tert-butylphenyl)methylideneamino]benzoic acid?
4-[(4-tert-butylphenyl)methylideneamino]benzoic acid has a molecular weight of 281.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 45483280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).