N-ethoxy-N-methylbut-3-en-1-amine oxide

C7H15NO2 — CID 87074806

IUPACN-ethoxy-N-methylbut-3-en-1-amine oxide
SMILESC=CCC[N+](C)([O-])OCC
InChIInChI=1S/C7H15NO2/c1-4-6-7-8(3,9)10-5-2/h4H,1,5-7H2,2-3H3
InChIKeyHAMOKIHCCVNALA-UHFFFAOYSA-N
MW145.20 g/mol
LogP1.46
Rot. Bonds5

About N-ethoxy-N-methylbut-3-en-1-amine oxide

N-ethoxy-N-methylbut-3-en-1-amine oxide (PubChem CID 87074806) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is N-ethoxy-N-methylbut-3-en-1-amine oxide.

Molecular Properties

Compound NameN-ethoxy-N-methylbut-3-en-1-amine oxide
PubChem CID87074806
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC NameN-ethoxy-N-methylbut-3-en-1-amine oxide
SMILESC=CCC[N+](C)([O-])OCC
InChIInChI=1S/C7H15NO2/c1-4-6-7-8(3,9)10-5-2/h4H,1,5-7H2,2-3H3
InChIKeyHAMOKIHCCVNALA-UHFFFAOYSA-N
XLogP1.46
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 51.46
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-N-methylbut-3-en-1-amine oxide?
The IUPAC name of N-ethoxy-N-methylbut-3-en-1-amine oxide (CID 87074806) is N-ethoxy-N-methylbut-3-en-1-amine oxide.
What is the SMILES notation for N-ethoxy-N-methylbut-3-en-1-amine oxide?
The canonical SMILES for N-ethoxy-N-methylbut-3-en-1-amine oxide is C=CCC[N+](C)([O-])OCC.
What is the InChIKey of N-ethoxy-N-methylbut-3-en-1-amine oxide?
The InChIKey is HAMOKIHCCVNALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-4-6-7-8(3,9)10-5-2/h4H,1,5-7H2,2-3H3.
What are the key properties of N-ethoxy-N-methylbut-3-en-1-amine oxide?
N-ethoxy-N-methylbut-3-en-1-amine oxide has a molecular weight of 145.20 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-N-methylbut-3-en-1-amine oxide is sourced from PubChem (CID 87074806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).