2-(1-aminoethenoxy)butyl acetate

C8H15NO3 — CID 155476747

IUPAC2-(1-aminoethenoxy)butyl acetate
SMILESC=C(N)OC(CC)COC(C)=O
InChIInChI=1S/C8H15NO3/c1-4-8(12-6(2)9)5-11-7(3)10/h8H,2,4-5,9H2,1,3H3
InChIKeyNDXXJZHVXPMPSK-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.77
Rot. Bonds5

About 2-(1-aminoethenoxy)butyl acetate

2-(1-aminoethenoxy)butyl acetate (PubChem CID 155476747) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-(1-aminoethenoxy)butyl acetate.

Molecular Properties

Compound Name2-(1-aminoethenoxy)butyl acetate
PubChem CID155476747
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-(1-aminoethenoxy)butyl acetate
SMILESC=C(N)OC(CC)COC(C)=O
InChIInChI=1S/C8H15NO3/c1-4-8(12-6(2)9)5-11-7(3)10/h8H,2,4-5,9H2,1,3H3
InChIKeyNDXXJZHVXPMPSK-UHFFFAOYSA-N
XLogP0.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethenoxy)butyl acetate?
The IUPAC name of 2-(1-aminoethenoxy)butyl acetate (CID 155476747) is 2-(1-aminoethenoxy)butyl acetate.
What is the SMILES notation for 2-(1-aminoethenoxy)butyl acetate?
The canonical SMILES for 2-(1-aminoethenoxy)butyl acetate is C=C(N)OC(CC)COC(C)=O.
What is the InChIKey of 2-(1-aminoethenoxy)butyl acetate?
The InChIKey is NDXXJZHVXPMPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-8(12-6(2)9)5-11-7(3)10/h8H,2,4-5,9H2,1,3H3.
What are the key properties of 2-(1-aminoethenoxy)butyl acetate?
2-(1-aminoethenoxy)butyl acetate has a molecular weight of 173.21 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethenoxy)butyl acetate is sourced from PubChem (CID 155476747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).