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

C6H11NO — CID 116553742

IUPAC3-methyl-1-(methylamino)but-3-en-2-one
SMILESC=C(C)C(=O)CNC
InChIInChI=1S/C6H11NO/c1-5(2)6(8)4-7-3/h7H,1,4H2,2-3H3
InChIKeyKPOSVHFBSLZPOB-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.35
Rot. Bonds3

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

3-methyl-1-(methylamino)but-3-en-2-one (PubChem CID 116553742) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-methyl-1-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(methylamino)but-3-en-2-one
PubChem CID116553742
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3-methyl-1-(methylamino)but-3-en-2-one
SMILESC=C(C)C(=O)CNC
InChIInChI=1S/C6H11NO/c1-5(2)6(8)4-7-3/h7H,1,4H2,2-3H3
InChIKeyKPOSVHFBSLZPOB-UHFFFAOYSA-N
XLogP0.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(methylamino)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-Fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one
CID 155037248
(Z)-4-fluoro-3-(methylaminomethyl)but-3-en-2-one
CID 174009816
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
(3-Methyl-2-oxobut-3-enyl)azanium
CID 21718516
1-Amino-3-methylbut-3-en-2-one
CID 13401733
1-Amino-3-methylbut-3-en-2-one;hydrochloride
CID 13401734
1-(Dimethylamino)-3-methylbut-3-en-2-one
CID 18730264
3-Methyl-1-(propylamino)but-3-en-2-one
CID 54363141
4-Methyl-1,2-dihydropyrrol-3-one
CID 57956261
2-Methyl-5-(methylamino)pent-1-en-3-one
CID 116561111

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(methylamino)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(methylamino)but-3-en-2-one (CID 116553742) is 3-methyl-1-(methylamino)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(methylamino)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(methylamino)but-3-en-2-one is C=C(C)C(=O)CNC.
What is the InChIKey of 3-methyl-1-(methylamino)but-3-en-2-one?
The InChIKey is KPOSVHFBSLZPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-5(2)6(8)4-7-3/h7H,1,4H2,2-3H3.
What are the key properties of 3-methyl-1-(methylamino)but-3-en-2-one?
3-methyl-1-(methylamino)but-3-en-2-one has a molecular weight of 113.16 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(methylamino)but-3-en-2-one is sourced from PubChem (CID 116553742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).