3-(diethylaminomethyl)but-3-en-2-one

C9H17NO — CID 12944325

IUPAC3-(diethylaminomethyl)but-3-en-2-one
SMILESC=C(CN(CC)CC)C(C)=O
InChIInChI=1S/C9H17NO/c1-5-10(6-2)7-8(3)9(4)11/h3,5-7H2,1-2,4H3
InChIKeyWAFTUWQBXPKMMI-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.47
Rot. Bonds5

About 3-(diethylaminomethyl)but-3-en-2-one

3-(diethylaminomethyl)but-3-en-2-one (PubChem CID 12944325) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-(diethylaminomethyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(diethylaminomethyl)but-3-en-2-one
PubChem CID12944325
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-(diethylaminomethyl)but-3-en-2-one
SMILESC=C(CN(CC)CC)C(C)=O
InChIInChI=1S/C9H17NO/c1-5-10(6-2)7-8(3)9(4)11/h3,5-7H2,1-2,4H3
InChIKeyWAFTUWQBXPKMMI-UHFFFAOYSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(Methacryloyl) ethyltrimethylammonium chloride
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Demm-I
CID 23154909
Ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
CID 86692169
1-[(1-Fluoro-2-methylpropyl)-methylamino]-3-methylbut-3-en-2-one
CID 155037250
3-[(3-Fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one
CID 172623378
3-[(3,3-Difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane
CID 172623575
3-((Dimethylamino)methyl)but-3-EN-2-one
CID 15666055
5-(Dimethylamino)-2-methylpent-1-en-3-one
CID 18510003
beta-methacryloylethyl-N-dimethyl(allyl)ammonium bromide
CID 129881683

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)but-3-en-2-one?
The IUPAC name of 3-(diethylaminomethyl)but-3-en-2-one (CID 12944325) is 3-(diethylaminomethyl)but-3-en-2-one.
What is the SMILES notation for 3-(diethylaminomethyl)but-3-en-2-one?
The canonical SMILES for 3-(diethylaminomethyl)but-3-en-2-one is C=C(CN(CC)CC)C(C)=O.
What is the InChIKey of 3-(diethylaminomethyl)but-3-en-2-one?
The InChIKey is WAFTUWQBXPKMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-10(6-2)7-8(3)9(4)11/h3,5-7H2,1-2,4H3.
What are the key properties of 3-(diethylaminomethyl)but-3-en-2-one?
3-(diethylaminomethyl)but-3-en-2-one has a molecular weight of 155.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)but-3-en-2-one is sourced from PubChem (CID 12944325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).