4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide

C12H16N4O2 — CID 87166160

IUPAC4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide
SMILESNc1ccc(-c2ccc(N)c(N)c2N)cc1.OO
InChIInChI=1S/C12H14N4.H2O2/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15;1-2/h1-6H,13-16H2;1-2H
InChIKeyHHZVOFHRCBRORC-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.70
Rot. Bonds1

About 4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide

4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide (PubChem CID 87166160) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide.

Molecular Properties

Compound Name4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide
PubChem CID87166160
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide
SMILESNc1ccc(-c2ccc(N)c(N)c2N)cc1.OO
InChIInChI=1S/C12H14N4.H2O2/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15;1-2/h1-6H,13-16H2;1-2H
InChIKeyHHZVOFHRCBRORC-UHFFFAOYSA-N
XLogP1.70
TPSA144.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.29
LogP ≤ 51.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide?
The IUPAC name of 4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide (CID 87166160) is 4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide.
What is the SMILES notation for 4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide?
The canonical SMILES for 4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide is Nc1ccc(-c2ccc(N)c(N)c2N)cc1.OO.
What is the InChIKey of 4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide?
The InChIKey is HHZVOFHRCBRORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4.H2O2/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15;1-2/h1-6H,13-16H2;1-2H.
What are the key properties of 4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide?
4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide has a molecular weight of 248.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)benzene-1,2,3-triamine;hydrogen peroxide is sourced from PubChem (CID 87166160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).