4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid

C17H19N3O2 — CID 15508802

IUPAC4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid
SMILESCCC(C)Nc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H19N3O2/c1-3-12(2)18-14-8-10-16(11-9-14)20-19-15-6-4-13(5-7-15)17(21)22/h4-12,18H,3H2,1-2H3,(H,21,22)/b20-19+
InChIKeyOSJXJUXCTKOWIK-FMQUCBEESA-N
MW297.36 g/mol
LogP5.01
Rot. Bonds6

About 4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid

4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid (PubChem CID 15508802) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid
PubChem CID15508802
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid
SMILESCCC(C)Nc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H19N3O2/c1-3-12(2)18-14-8-10-16(11-9-14)20-19-15-6-4-13(5-7-15)17(21)22/h4-12,18H,3H2,1-2H3,(H,21,22)/b20-19+
InChIKeyOSJXJUXCTKOWIK-FMQUCBEESA-N
XLogP5.01
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.36
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid (CID 15508802) is 4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid is CCC(C)Nc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid?
The InChIKey is OSJXJUXCTKOWIK-FMQUCBEESA-N. The full InChI is InChI=1S/C17H19N3O2/c1-3-12(2)18-14-8-10-16(11-9-14)20-19-15-6-4-13(5-7-15)17(21)22/h4-12,18H,3H2,1-2H3,(H,21,22)/b20-19+.
What are the key properties of 4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid?
4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid has a molecular weight of 297.36 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 15508802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).