4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid

C13H19N3O2 — CID 23274809

IUPAC4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid
SMILESCCCC(C)N(C)/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19N3O2/c1-4-5-10(2)16(3)15-14-12-8-6-11(7-9-12)13(17)18/h6-10H,4-5H2,1-3H3,(H,17,18)/b15-14+
InChIKeyGTTUHAPMPRNQCH-CCEZHUSRSA-N
MW249.31 g/mol
LogP3.50
Rot. Bonds6

About 4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid

4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid (PubChem CID 23274809) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid
PubChem CID23274809
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid
SMILESCCCC(C)N(C)/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19N3O2/c1-4-5-10(2)16(3)15-14-12-8-6-11(7-9-12)13(17)18/h6-10H,4-5H2,1-3H3,(H,17,18)/b15-14+
InChIKeyGTTUHAPMPRNQCH-CCEZHUSRSA-N
XLogP3.50
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid?
The IUPAC name of 4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid (CID 23274809) is 4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid?
The canonical SMILES for 4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid is CCCC(C)N(C)/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid?
The InChIKey is GTTUHAPMPRNQCH-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-4-5-10(2)16(3)15-14-12-8-6-11(7-9-12)13(17)18/h6-10H,4-5H2,1-3H3,(H,17,18)/b15-14+.
What are the key properties of 4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid?
4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid is sourced from PubChem (CID 23274809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).