1-(2-aminoethoxy)-3-methylbut-3-en-2-one

C7H13NO2 — CID 116590912

IUPAC1-(2-aminoethoxy)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COCCN
InChIInChI=1S/C7H13NO2/c1-6(2)7(9)5-10-4-3-8/h1,3-5,8H2,2H3
InChIKeyGPAXHWYKSIVHNS-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.11
Rot. Bonds5

About 1-(2-aminoethoxy)-3-methylbut-3-en-2-one

1-(2-aminoethoxy)-3-methylbut-3-en-2-one (PubChem CID 116590912) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-(2-aminoethoxy)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(2-aminoethoxy)-3-methylbut-3-en-2-one
PubChem CID116590912
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-(2-aminoethoxy)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COCCN
InChIInChI=1S/C7H13NO2/c1-6(2)7(9)5-10-4-3-8/h1,3-5,8H2,2H3
InChIKeyGPAXHWYKSIVHNS-UHFFFAOYSA-N
XLogP0.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethoxy)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(2-aminoethoxy)-3-methylbut-3-en-2-one (CID 116590912) is 1-(2-aminoethoxy)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(2-aminoethoxy)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(2-aminoethoxy)-3-methylbut-3-en-2-one is C=C(C)C(=O)COCCN.
What is the InChIKey of 1-(2-aminoethoxy)-3-methylbut-3-en-2-one?
The InChIKey is GPAXHWYKSIVHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-6(2)7(9)5-10-4-3-8/h1,3-5,8H2,2H3.
What are the key properties of 1-(2-aminoethoxy)-3-methylbut-3-en-2-one?
1-(2-aminoethoxy)-3-methylbut-3-en-2-one has a molecular weight of 143.19 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethoxy)-3-methylbut-3-en-2-one is sourced from PubChem (CID 116590912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).