3-methyl-1-(propylamino)but-3-en-2-one

C8H15NO — CID 54363141

IUPAC3-methyl-1-(propylamino)but-3-en-2-one
SMILESC=C(C)C(=O)CNCCC
InChIInChI=1S/C8H15NO/c1-4-5-9-6-8(10)7(2)3/h9H,2,4-6H2,1,3H3
InChIKeyUNXCOHQUBTXQAT-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.13
Rot. Bonds5

About 3-methyl-1-(propylamino)but-3-en-2-one

3-methyl-1-(propylamino)but-3-en-2-one (PubChem CID 54363141) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-methyl-1-(propylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(propylamino)but-3-en-2-one
PubChem CID54363141
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-methyl-1-(propylamino)but-3-en-2-one
SMILESC=C(C)C(=O)CNCCC
InChIInChI=1S/C8H15NO/c1-4-5-9-6-8(10)7(2)3/h9H,2,4-6H2,1,3H3
InChIKeyUNXCOHQUBTXQAT-UHFFFAOYSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(Diethylamino)-3-methylbut-3-en-2-one
CID 19599009
5-(Ethylamino)-2-methylpent-1-en-3-one
CID 22082149
2-methyl-N-(3-methyl-2-oxobut-3-enyl)prop-2-enamide
CID 85834035
Ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 86692170
3-Aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 87310071
1-[Ethyl(methyl)amino]-3-methylbut-3-en-2-one
CID 87614986
3-Aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide
CID 87750531
Dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium
CID 87803316

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(propylamino)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(propylamino)but-3-en-2-one (CID 54363141) is 3-methyl-1-(propylamino)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(propylamino)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(propylamino)but-3-en-2-one is C=C(C)C(=O)CNCCC.
What is the InChIKey of 3-methyl-1-(propylamino)but-3-en-2-one?
The InChIKey is UNXCOHQUBTXQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-5-9-6-8(10)7(2)3/h9H,2,4-6H2,1,3H3.
What are the key properties of 3-methyl-1-(propylamino)but-3-en-2-one?
3-methyl-1-(propylamino)but-3-en-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(propylamino)but-3-en-2-one is sourced from PubChem (CID 54363141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).