3-methyl-4-(methylamino)pent-3-en-2-one

C7H13NO — CID 20584278

IUPAC3-methyl-4-(methylamino)pent-3-en-2-one
SMILESCNC(C)=C(C)C(C)=O
InChIInChI=1S/C7H13NO/c1-5(7(3)9)6(2)8-4/h8H,1-4H3
InChIKeyIQFPUQBLTHPLAN-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.09
Rot. Bonds2

About 3-methyl-4-(methylamino)pent-3-en-2-one

3-methyl-4-(methylamino)pent-3-en-2-one (PubChem CID 20584278) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-methyl-4-(methylamino)pent-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-(methylamino)pent-3-en-2-one
PubChem CID20584278
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-methyl-4-(methylamino)pent-3-en-2-one
SMILESCNC(C)=C(C)C(C)=O
InChIInChI=1S/C7H13NO/c1-5(7(3)9)6(2)8-4/h8H,1-4H3
InChIKeyIQFPUQBLTHPLAN-UHFFFAOYSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.09
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

(Z,3Z)-3-ethylidene-4-methyl-5-(methylamino)hex-4-en-2-one
CID 143036535
(Z)-4-(methylamino)-3-sulfanylpent-3-en-2-one
CID 89193900
(Z)-4-(1-aminoethenylamino)-3-methylpent-3-en-2-one
CID 145026406
methyl-[3-methyl-4-(methylamino)pent-3-en-2-ylidene]azanium
CID 59955792
bis(N-methylacetamide);propan-2-one
CID 158104043
methane;N-methylacetamide
CID 169425645
1-indiganyl-N-methylformamide
CID 157075368
CID 159040973
CID 159040973
ethane;methane;N-methylacetamide
CID 159401147
formaldehyde;N-methylacetamide
CID 159490973
potassium;hydride;N-methylacetamide
CID 173418413
(2Z)-N,3-dimethyl-4-methylidenehexa-2,5-dien-2-amine
CID 163753108

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(methylamino)pent-3-en-2-one?
The IUPAC name of 3-methyl-4-(methylamino)pent-3-en-2-one (CID 20584278) is 3-methyl-4-(methylamino)pent-3-en-2-one.
What is the SMILES notation for 3-methyl-4-(methylamino)pent-3-en-2-one?
The canonical SMILES for 3-methyl-4-(methylamino)pent-3-en-2-one is CNC(C)=C(C)C(C)=O.
What is the InChIKey of 3-methyl-4-(methylamino)pent-3-en-2-one?
The InChIKey is IQFPUQBLTHPLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-5(7(3)9)6(2)8-4/h8H,1-4H3.
What are the key properties of 3-methyl-4-(methylamino)pent-3-en-2-one?
3-methyl-4-(methylamino)pent-3-en-2-one has a molecular weight of 127.19 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(methylamino)pent-3-en-2-one is sourced from PubChem (CID 20584278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).