N-butylbutan-1-imine oxide

C8H17NO — CID 10942551

IUPACN-butylbutan-1-imine oxide
SMILESCCC/C=[N+](\[O-])CCCC
InChIInChI=1S/C8H17NO/c1-3-5-7-9(10)8-6-4-2/h7H,3-6,8H2,1-2H3/b9-7-
InChIKeyYZNVMAMECVZWCT-CLFYSBASSA-N
MW143.23 g/mol
LogP2.17
Rot. Bonds5

About N-butylbutan-1-imine oxide

N-butylbutan-1-imine oxide (PubChem CID 10942551) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is N-butylbutan-1-imine oxide.

Molecular Properties

Compound NameN-butylbutan-1-imine oxide
PubChem CID10942551
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC NameN-butylbutan-1-imine oxide
SMILESCCC/C=[N+](\[O-])CCCC
InChIInChI=1S/C8H17NO/c1-3-5-7-9(10)8-6-4-2/h7H,3-6,8H2,1-2H3/b9-7-
InChIKeyYZNVMAMECVZWCT-CLFYSBASSA-N
XLogP2.17
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-imine oxide?
The IUPAC name of N-butylbutan-1-imine oxide (CID 10942551) is N-butylbutan-1-imine oxide.
What is the SMILES notation for N-butylbutan-1-imine oxide?
The canonical SMILES for N-butylbutan-1-imine oxide is CCC/C=[N+](\[O-])CCCC.
What is the InChIKey of N-butylbutan-1-imine oxide?
The InChIKey is YZNVMAMECVZWCT-CLFYSBASSA-N. The full InChI is InChI=1S/C8H17NO/c1-3-5-7-9(10)8-6-4-2/h7H,3-6,8H2,1-2H3/b9-7-.
What are the key properties of N-butylbutan-1-imine oxide?
N-butylbutan-1-imine oxide has a molecular weight of 143.23 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-imine oxide is sourced from PubChem (CID 10942551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).