4-(ethylamino)butan-2-one

C6H13NO — CID 12791216

IUPAC4-(ethylamino)butan-2-one
SMILESCCNCCC(C)=O
InChIInChI=1S/C6H13NO/c1-3-7-5-4-6(2)8/h7H,3-5H2,1-2H3
InChIKeyYLIYNCCASOZUBZ-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.57
Rot. Bonds4

About 4-(ethylamino)butan-2-one

4-(ethylamino)butan-2-one (PubChem CID 12791216) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 4-(ethylamino)butan-2-one.

Molecular Properties

Compound Name4-(ethylamino)butan-2-one
PubChem CID12791216
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name4-(ethylamino)butan-2-one
SMILESCCNCCC(C)=O
InChIInChI=1S/C6H13NO/c1-3-7-5-4-6(2)8/h7H,3-5H2,1-2H3
InChIKeyYLIYNCCASOZUBZ-UHFFFAOYSA-N
XLogP0.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(ethylamino)butan-2-one?
The IUPAC name of 4-(ethylamino)butan-2-one (CID 12791216) is 4-(ethylamino)butan-2-one.
What is the SMILES notation for 4-(ethylamino)butan-2-one?
The canonical SMILES for 4-(ethylamino)butan-2-one is CCNCCC(C)=O.
What is the InChIKey of 4-(ethylamino)butan-2-one?
The InChIKey is YLIYNCCASOZUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-3-7-5-4-6(2)8/h7H,3-5H2,1-2H3.
What are the key properties of 4-(ethylamino)butan-2-one?
4-(ethylamino)butan-2-one has a molecular weight of 115.18 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)butan-2-one is sourced from PubChem (CID 12791216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).