2-butylperoxyaniline

C10H15NO2 — CID 87621409

IUPAC2-butylperoxyaniline
SMILESCCCCOOc1ccccc1N
InChIInChI=1S/C10H15NO2/c1-2-3-8-12-13-10-7-5-4-6-9(10)11/h4-7H,2-3,8,11H2,1H3
InChIKeyPBRXVDAURVZICU-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.38
Rot. Bonds5

About 2-butylperoxyaniline

2-butylperoxyaniline (PubChem CID 87621409) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-butylperoxyaniline.

Molecular Properties

Compound Name2-butylperoxyaniline
PubChem CID87621409
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name2-butylperoxyaniline
SMILESCCCCOOc1ccccc1N
InChIInChI=1S/C10H15NO2/c1-2-3-8-12-13-10-7-5-4-6-9(10)11/h4-7H,2-3,8,11H2,1H3
InChIKeyPBRXVDAURVZICU-UHFFFAOYSA-N
XLogP2.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-butylperoxyaniline?
The IUPAC name of 2-butylperoxyaniline (CID 87621409) is 2-butylperoxyaniline.
What is the SMILES notation for 2-butylperoxyaniline?
The canonical SMILES for 2-butylperoxyaniline is CCCCOOc1ccccc1N.
What is the InChIKey of 2-butylperoxyaniline?
The InChIKey is PBRXVDAURVZICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-3-8-12-13-10-7-5-4-6-9(10)11/h4-7H,2-3,8,11H2,1H3.
What are the key properties of 2-butylperoxyaniline?
2-butylperoxyaniline has a molecular weight of 181.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylperoxyaniline is sourced from PubChem (CID 87621409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).