2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium

C8H17N2O+ — CID 151991635

IUPAC2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium
SMILESC=CC(=O)C[N+](C)(C)CCN
InChIInChI=1S/C8H17N2O/c1-4-8(11)7-10(2,3)6-5-9/h4H,1,5-7,9H2,2-3H3/q+1
InChIKeyUEUKIBWYTTVSIY-UHFFFAOYSA-N
MW157.24 g/mol
LogP-0.22
Rot. Bonds5

About 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium

2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium (PubChem CID 151991635) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium.

Molecular Properties

Compound Name2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium
PubChem CID151991635
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Name2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium
SMILESC=CC(=O)C[N+](C)(C)CCN
InChIInChI=1S/C8H17N2O/c1-4-8(11)7-10(2,3)6-5-9/h4H,1,5-7,9H2,2-3H3/q+1
InChIKeyUEUKIBWYTTVSIY-UHFFFAOYSA-N
XLogP-0.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium 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

3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium
CID 135333013
azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium
CID 174955703
3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium
CID 160766198
3-aminopropyl-dimethyl-prop-2-enoylazanium
CID 87384189
hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride
CID 175196322
carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 135274057
4-aminobutyl-(carboxymethyl)-dimethylazanium
CID 151662160
2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium
CID 159688307
diethyl(dimethyl)azanium;prop-2-enamide
CID 19752026
2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
CID 135274056
ethane-1,2-diamine;bis(prop-2-enamide)
CID 23336954
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
CID 172773713

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium?
The IUPAC name of 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium (CID 151991635) is 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium.
What is the SMILES notation for 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium?
The canonical SMILES for 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium is C=CC(=O)C[N+](C)(C)CCN.
What is the InChIKey of 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium?
The InChIKey is UEUKIBWYTTVSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O/c1-4-8(11)7-10(2,3)6-5-9/h4H,1,5-7,9H2,2-3H3/q+1.
What are the key properties of 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium?
2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium has a molecular weight of 157.24 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium is sourced from PubChem (CID 151991635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).