1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one

C10H20N2O — CID 139406185

IUPAC1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CNCCCN(C)C
InChIInChI=1S/C10H20N2O/c1-9(2)10(13)8-11-6-5-7-12(3)4/h11H,1,5-8H2,2-4H3
InChIKeyVXALEQJTDPMVDS-UHFFFAOYSA-N
MW184.28 g/mol
LogP0.67
Rot. Bonds7

About 1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one

1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one (PubChem CID 139406185) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one
PubChem CID139406185
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CNCCCN(C)C
InChIInChI=1S/C10H20N2O/c1-9(2)10(13)8-11-6-5-7-12(3)4/h11H,1,5-8H2,2-4H3
InChIKeyVXALEQJTDPMVDS-UHFFFAOYSA-N
XLogP0.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
Trimethyl-[3-[(3-methyl-2-oxobut-3-enoyl)amino]propyl]azanium chloride
CID 13628882
1-(Diethylamino)-3-methylbut-3-en-2-one
CID 19599009
3-Methyl-1-(propylamino)but-3-en-2-one
CID 54363141
3-Methyl-1-piperazin-1-ylbut-3-en-2-one
CID 66808190
1-(1,4-Diazepan-1-yl)-3-methylbut-3-en-2-one
CID 69908644
Ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 86692170
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-Amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride
CID 87767193

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one (CID 139406185) is 1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one is C=C(C)C(=O)CNCCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one?
The InChIKey is VXALEQJTDPMVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-9(2)10(13)8-11-6-5-7-12(3)4/h11H,1,5-8H2,2-4H3.
What are the key properties of 1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one?
1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one has a molecular weight of 184.28 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propylamino]-3-methylbut-3-en-2-one is sourced from PubChem (CID 139406185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).