1-(2-aminoethoxy)butan-2-one

C6H13NO2 — CID 116590811

IUPAC1-(2-aminoethoxy)butan-2-one
SMILESCCC(=O)COCCN
InChIInChI=1S/C6H13NO2/c1-2-6(8)5-9-4-3-7/h2-5,7H2,1H3
InChIKeyQPTXVKNLTAZFPK-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.06
Rot. Bonds5

About 1-(2-aminoethoxy)butan-2-one

1-(2-aminoethoxy)butan-2-one (PubChem CID 116590811) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 1-(2-aminoethoxy)butan-2-one.

Molecular Properties

Compound Name1-(2-aminoethoxy)butan-2-one
PubChem CID116590811
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name1-(2-aminoethoxy)butan-2-one
SMILESCCC(=O)COCCN
InChIInChI=1S/C6H13NO2/c1-2-6(8)5-9-4-3-7/h2-5,7H2,1H3
InChIKeyQPTXVKNLTAZFPK-UHFFFAOYSA-N
XLogP-0.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethoxy)butan-2-one?
The IUPAC name of 1-(2-aminoethoxy)butan-2-one (CID 116590811) is 1-(2-aminoethoxy)butan-2-one.
What is the SMILES notation for 1-(2-aminoethoxy)butan-2-one?
The canonical SMILES for 1-(2-aminoethoxy)butan-2-one is CCC(=O)COCCN.
What is the InChIKey of 1-(2-aminoethoxy)butan-2-one?
The InChIKey is QPTXVKNLTAZFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-2-6(8)5-9-4-3-7/h2-5,7H2,1H3.
What are the key properties of 1-(2-aminoethoxy)butan-2-one?
1-(2-aminoethoxy)butan-2-one has a molecular weight of 131.18 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethoxy)butan-2-one is sourced from PubChem (CID 116590811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).