N-ethoxy-2-methylbut-3-en-2-amine oxide

C7H15NO2 — CID 87851647

IUPACN-ethoxy-2-methylbut-3-en-2-amine oxide
SMILESC=CC(C)(C)[NH+]([O-])OCC
InChIInChI=1S/C7H15NO2/c1-5-7(3,4)8(9)10-6-2/h5,8H,1,6H2,2-4H3
InChIKeyNHOADJPDQFKVPH-UHFFFAOYSA-N
MW145.20 g/mol
LogP0.29
Rot. Bonds4

About N-ethoxy-2-methylbut-3-en-2-amine oxide

N-ethoxy-2-methylbut-3-en-2-amine oxide (PubChem CID 87851647) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is N-ethoxy-2-methylbut-3-en-2-amine oxide.

Molecular Properties

Compound NameN-ethoxy-2-methylbut-3-en-2-amine oxide
PubChem CID87851647
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC NameN-ethoxy-2-methylbut-3-en-2-amine oxide
SMILESC=CC(C)(C)[NH+]([O-])OCC
InChIInChI=1S/C7H15NO2/c1-5-7(3,4)8(9)10-6-2/h5,8H,1,6H2,2-4H3
InChIKeyNHOADJPDQFKVPH-UHFFFAOYSA-N
XLogP0.29
TPSA36.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-2-methylbut-3-en-2-amine oxide?
The IUPAC name of N-ethoxy-2-methylbut-3-en-2-amine oxide (CID 87851647) is N-ethoxy-2-methylbut-3-en-2-amine oxide.
What is the SMILES notation for N-ethoxy-2-methylbut-3-en-2-amine oxide?
The canonical SMILES for N-ethoxy-2-methylbut-3-en-2-amine oxide is C=CC(C)(C)[NH+]([O-])OCC.
What is the InChIKey of N-ethoxy-2-methylbut-3-en-2-amine oxide?
The InChIKey is NHOADJPDQFKVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-5-7(3,4)8(9)10-6-2/h5,8H,1,6H2,2-4H3.
What are the key properties of N-ethoxy-2-methylbut-3-en-2-amine oxide?
N-ethoxy-2-methylbut-3-en-2-amine oxide has a molecular weight of 145.20 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-2-methylbut-3-en-2-amine oxide is sourced from PubChem (CID 87851647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).