N-butyl-2-hydroperoxybutan-2-amine

C8H19NO2 — CID 134928809

IUPACN-butyl-2-hydroperoxybutan-2-amine
SMILESCCCCNC(C)(CC)OO
InChIInChI=1S/C8H19NO2/c1-4-6-7-9-8(3,5-2)11-10/h9-10H,4-7H2,1-3H3
InChIKeyAFBPYGSMGXEUSX-UHFFFAOYSA-N
MW161.24 g/mol
LogP1.99
Rot. Bonds6

About N-butyl-2-hydroperoxybutan-2-amine

N-butyl-2-hydroperoxybutan-2-amine (PubChem CID 134928809) has the molecular formula C8H19NO2 and a molecular weight of 161.24 g/mol. Its IUPAC name is N-butyl-2-hydroperoxybutan-2-amine.

Molecular Properties

Compound NameN-butyl-2-hydroperoxybutan-2-amine
PubChem CID134928809
Molecular FormulaC8H19NO2
Molecular Weight161.24 g/mol
Exact Mass161.14
IUPAC NameN-butyl-2-hydroperoxybutan-2-amine
SMILESCCCCNC(C)(CC)OO
InChIInChI=1S/C8H19NO2/c1-4-6-7-9-8(3,5-2)11-10/h9-10H,4-7H2,1-3H3
InChIKeyAFBPYGSMGXEUSX-UHFFFAOYSA-N
XLogP1.99
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 N-butyl-2-hydroperoxybutan-2-amine?
The IUPAC name of N-butyl-2-hydroperoxybutan-2-amine (CID 134928809) is N-butyl-2-hydroperoxybutan-2-amine.
What is the SMILES notation for N-butyl-2-hydroperoxybutan-2-amine?
The canonical SMILES for N-butyl-2-hydroperoxybutan-2-amine is CCCCNC(C)(CC)OO.
What is the InChIKey of N-butyl-2-hydroperoxybutan-2-amine?
The InChIKey is AFBPYGSMGXEUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2/c1-4-6-7-9-8(3,5-2)11-10/h9-10H,4-7H2,1-3H3.
What are the key properties of N-butyl-2-hydroperoxybutan-2-amine?
N-butyl-2-hydroperoxybutan-2-amine has a molecular weight of 161.24 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-hydroperoxybutan-2-amine is sourced from PubChem (CID 134928809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).