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

C7H13NO — CID 116562524

IUPAC1-(ethylamino)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CNCC
InChIInChI=1S/C7H13NO/c1-4-8-5-7(9)6(2)3/h8H,2,4-5H2,1,3H3
InChIKeyORNFVWCMGDZMMO-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.74
Rot. Bonds4

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

1-(ethylamino)-3-methylbut-3-en-2-one (PubChem CID 116562524) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-(ethylamino)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(ethylamino)-3-methylbut-3-en-2-one
PubChem CID116562524
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-(ethylamino)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CNCC
InChIInChI=1S/C7H13NO/c1-4-8-5-7(9)6(2)3/h8H,2,4-5H2,1,3H3
InChIKeyORNFVWCMGDZMMO-UHFFFAOYSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methacryl aminopropyltrimethylammonium chloride
CID 87310070
1-[(1-Fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one
CID 155037248
Methacryloylmethyl allylamine
CID 116589756
3-Methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
CID 116588575
1-(Methylamino)-3-(trifluoromethyl)but-3-en-2-one
CID 130564994
5-(Ethylamino)-2-methylpent-1-en-3-one
CID 22082149
3-Methyl-1-(propylamino)but-3-en-2-one
CID 54363141
4-Methyl-1,2-dihydropyrrol-3-one
CID 57956261
3-Aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 87310071
3-Aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide
CID 87750531
1-(Butylamino)but-3-en-2-one
CID 91542397
3-Methyl-1-(methylamino)but-3-en-2-one
CID 116553742

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(ethylamino)-3-methylbut-3-en-2-one (CID 116562524) is 1-(ethylamino)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(ethylamino)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(ethylamino)-3-methylbut-3-en-2-one is C=C(C)C(=O)CNCC.
What is the InChIKey of 1-(ethylamino)-3-methylbut-3-en-2-one?
The InChIKey is ORNFVWCMGDZMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-8-5-7(9)6(2)3/h8H,2,4-5H2,1,3H3.
What are the key properties of 1-(ethylamino)-3-methylbut-3-en-2-one?
1-(ethylamino)-3-methylbut-3-en-2-one has a molecular weight of 127.19 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-methylbut-3-en-2-one is sourced from PubChem (CID 116562524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).