N-methylbutan-1-imine oxide

C5H11NO — CID 3036365

IUPACN-methylbutan-1-imine oxide
SMILESCCC/C=[N+](\C)[O-]
InChIInChI=1S/C5H11NO/c1-3-4-5-6(2)7/h5H,3-4H2,1-2H3/b6-5+
InChIKeyYWCNDGABFKKCGI-AATRIKPKSA-N
MW101.15 g/mol
LogP1.00
Rot. Bonds2

About N-methylbutan-1-imine oxide

N-methylbutan-1-imine oxide (PubChem CID 3036365) has the molecular formula C5H11NO and a molecular weight of 101.15 g/mol. Its IUPAC name is N-methylbutan-1-imine oxide.

Molecular Properties

Compound NameN-methylbutan-1-imine oxide
PubChem CID3036365
Molecular FormulaC5H11NO
Molecular Weight101.15 g/mol
Exact Mass101.08
IUPAC NameN-methylbutan-1-imine oxide
SMILESCCC/C=[N+](\C)[O-]
InChIInChI=1S/C5H11NO/c1-3-4-5-6(2)7/h5H,3-4H2,1-2H3/b6-5+
InChIKeyYWCNDGABFKKCGI-AATRIKPKSA-N
XLogP1.00
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.15
LogP ≤ 51.00
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

Butanal, oxime
CID 8069
Butyraldoxime, (E)-
CID 5324278
Butyraldoxime, (Z)-
CID 5324277
Ethanamine, N-butylidene-
CID 137111
4-Aza-3-heptene
CID 139063
Butanal, o-methyloxime
CID 9576980
N-Propylideneethanamine
CID 140370
Butyraldehyde O-methyl oxime
CID 141632
N-ethylethanimine oxide
CID 5984592
Pentanal, oxime
CID 9601699
(Z)-butyl(butylidene)azane oxide
CID 10942551
Mldhbthlfchraa-xqrvvysfsa-
CID 11062318

Frequently Asked Questions

What is the IUPAC name of N-methylbutan-1-imine oxide?
The IUPAC name of N-methylbutan-1-imine oxide (CID 3036365) is N-methylbutan-1-imine oxide.
What is the SMILES notation for N-methylbutan-1-imine oxide?
The canonical SMILES for N-methylbutan-1-imine oxide is CCC/C=[N+](\C)[O-].
What is the InChIKey of N-methylbutan-1-imine oxide?
The InChIKey is YWCNDGABFKKCGI-AATRIKPKSA-N. The full InChI is InChI=1S/C5H11NO/c1-3-4-5-6(2)7/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of N-methylbutan-1-imine oxide?
N-methylbutan-1-imine oxide has a molecular weight of 101.15 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylbutan-1-imine oxide is sourced from PubChem (CID 3036365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).