N-butylethanimine oxide

C6H13NO — CID 72505023

IUPACN-butylethanimine oxide
SMILESCC=[N+]([O-])CCCC
InChIInChI=1S/C6H13NO/c1-3-5-6-7(8)4-2/h4H,3,5-6H2,1-2H3
InChIKeyLBTOXGDBSUPQIJ-UHFFFAOYSA-N
MW115.18 g/mol
LogP1.39
Rot. Bonds3

About N-butylethanimine oxide

N-butylethanimine oxide (PubChem CID 72505023) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is N-butylethanimine oxide.

Molecular Properties

Compound NameN-butylethanimine oxide
PubChem CID72505023
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC NameN-butylethanimine oxide
SMILESCC=[N+]([O-])CCCC
InChIInChI=1S/C6H13NO/c1-3-5-6-7(8)4-2/h4H,3,5-6H2,1-2H3
InChIKeyLBTOXGDBSUPQIJ-UHFFFAOYSA-N
XLogP1.39
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Oxo-3,4-dihydro-2H-1lambda~5~-pyrrole
CID 300148
N-ethylethanimine oxide
CID 5984592
(Z)-butyl(butylidene)azane oxide
CID 10942551
N-tert-butylethanimine oxide
CID 58016285
Methanamine, N-butylidene-, N-oxide
CID 3036365
(Z)-N-(tert-butyl)ethanimine oxide
CID 13033933
N-methylpropan-1-imine oxide
CID 13542172
N-methylbutan-1-imine oxide
CID 14507979
N-Butylbutan-1-imine N-oxide
CID 71413839
N-methylpropan-1-imine oxide
CID 20715250
N,N'-diethylethane-1,2-diimine oxide
CID 135546992
N-ethylethanimine oxide
CID 11506443

Frequently Asked Questions

What is the IUPAC name of N-butylethanimine oxide?
The IUPAC name of N-butylethanimine oxide (CID 72505023) is N-butylethanimine oxide.
What is the SMILES notation for N-butylethanimine oxide?
The canonical SMILES for N-butylethanimine oxide is CC=[N+]([O-])CCCC.
What is the InChIKey of N-butylethanimine oxide?
The InChIKey is LBTOXGDBSUPQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-3-5-6-7(8)4-2/h4H,3,5-6H2,1-2H3.
What are the key properties of N-butylethanimine oxide?
N-butylethanimine oxide has a molecular weight of 115.18 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylethanimine oxide is sourced from PubChem (CID 72505023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).