3-(2-aminoethylimino)butan-2-one

C6H12N2O — CID 91261761

IUPAC3-(2-aminoethylimino)butan-2-one
SMILESCC(=O)/C(C)=N/CCN
InChIInChI=1S/C6H12N2O/c1-5(6(2)9)8-4-3-7/h3-4,7H2,1-2H3/b8-5+
InChIKeyZDDUVTSXABQPCW-VMPITWQZSA-N
MW128.17 g/mol
LogP-0.00
Rot. Bonds3

About 3-(2-aminoethylimino)butan-2-one

3-(2-aminoethylimino)butan-2-one (PubChem CID 91261761) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-(2-aminoethylimino)butan-2-one.

Molecular Properties

Compound Name3-(2-aminoethylimino)butan-2-one
PubChem CID91261761
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name3-(2-aminoethylimino)butan-2-one
SMILESCC(=O)/C(C)=N/CCN
InChIInChI=1S/C6H12N2O/c1-5(6(2)9)8-4-3-7/h3-4,7H2,1-2H3/b8-5+
InChIKeyZDDUVTSXABQPCW-VMPITWQZSA-N
XLogP-0.00
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(2-aminoethylimino)butan-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

(4E)-4-[(2-Aminoethyl)imino]pentan-2-one
CID 15433381
4-(3-Aminopropylimino)pentan-2-one
CID 91484277
Methanamine;2-methyliminopentan-3-one
CID 20230031
2-(2-Aminoethylimino)propanamide
CID 57269019
4-Amino-3-methyliminopentan-2-one
CID 123465200
4-(2-Aminoethylimino)pentan-2-one;ethane
CID 144821709
1-(2-Aminoethylimino)pentan-3-one
CID 152022474
ethanamine;N-ethylpentan-2-imine;pentan-2-one
CID 159085250
3-(3-Aminopropylimino)butan-2-one
CID 45085649
5-(2-Aminoethylimino)hexan-2-one
CID 145295985

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylimino)butan-2-one?
The IUPAC name of 3-(2-aminoethylimino)butan-2-one (CID 91261761) is 3-(2-aminoethylimino)butan-2-one.
What is the SMILES notation for 3-(2-aminoethylimino)butan-2-one?
The canonical SMILES for 3-(2-aminoethylimino)butan-2-one is CC(=O)/C(C)=N/CCN.
What is the InChIKey of 3-(2-aminoethylimino)butan-2-one?
The InChIKey is ZDDUVTSXABQPCW-VMPITWQZSA-N. The full InChI is InChI=1S/C6H12N2O/c1-5(6(2)9)8-4-3-7/h3-4,7H2,1-2H3/b8-5+.
What are the key properties of 3-(2-aminoethylimino)butan-2-one?
3-(2-aminoethylimino)butan-2-one has a molecular weight of 128.17 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylimino)butan-2-one is sourced from PubChem (CID 91261761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).