N-butylbutan-1-amine oxide

C8H19NO — CID 87572071

IUPACN-butylbutan-1-amine oxide
SMILESCCCC[NH+]([O-])CCCC
InChIInChI=1S/C8H19NO/c1-3-5-7-9(10)8-6-4-2/h9H,3-8H2,1-2H3
InChIKeyWETMUUAZFTUXAV-UHFFFAOYSA-N
MW145.25 g/mol
LogP0.97
Rot. Bonds6

About N-butylbutan-1-amine oxide

N-butylbutan-1-amine oxide (PubChem CID 87572071) has the molecular formula C8H19NO and a molecular weight of 145.25 g/mol. Its IUPAC name is N-butylbutan-1-amine oxide.

Molecular Properties

Compound NameN-butylbutan-1-amine oxide
PubChem CID87572071
Molecular FormulaC8H19NO
Molecular Weight145.25 g/mol
Exact Mass145.15
IUPAC NameN-butylbutan-1-amine oxide
SMILESCCCC[NH+]([O-])CCCC
InChIInChI=1S/C8H19NO/c1-3-5-7-9(10)8-6-4-2/h9H,3-8H2,1-2H3
InChIKeyWETMUUAZFTUXAV-UHFFFAOYSA-N
XLogP0.97
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine oxide?
The IUPAC name of N-butylbutan-1-amine oxide (CID 87572071) is N-butylbutan-1-amine oxide.
What is the SMILES notation for N-butylbutan-1-amine oxide?
The canonical SMILES for N-butylbutan-1-amine oxide is CCCC[NH+]([O-])CCCC.
What is the InChIKey of N-butylbutan-1-amine oxide?
The InChIKey is WETMUUAZFTUXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO/c1-3-5-7-9(10)8-6-4-2/h9H,3-8H2,1-2H3.
What are the key properties of N-butylbutan-1-amine oxide?
N-butylbutan-1-amine oxide has a molecular weight of 145.25 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine oxide is sourced from PubChem (CID 87572071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).