ethyl 3-amino-3-methyliminopropanoate;hydrochloride

C6H13ClN2O2 — CID 20567864

IUPACethyl 3-amino-3-methyliminopropanoate;hydrochloride
SMILESCCOC(=O)C/C(N)=N/C.Cl
InChIInChI=1S/C6H12N2O2.ClH/c1-3-10-6(9)4-5(7)8-2;/h3-4H2,1-2H3,(H2,7,8);1H
InChIKeyJTKURTGIAZLEEI-UHFFFAOYSA-N
MW180.63 g/mol
LogP0.35
Rot. Bonds3

About ethyl 3-amino-3-methyliminopropanoate;hydrochloride

ethyl 3-amino-3-methyliminopropanoate;hydrochloride (PubChem CID 20567864) has the molecular formula C6H13ClN2O2 and a molecular weight of 180.63 g/mol. Its IUPAC name is ethyl 3-amino-3-methyliminopropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-3-methyliminopropanoate;hydrochloride
PubChem CID20567864
Molecular FormulaC6H13ClN2O2
Molecular Weight180.63 g/mol
Exact Mass180.07
IUPAC Nameethyl 3-amino-3-methyliminopropanoate;hydrochloride
SMILESCCOC(=O)C/C(N)=N/C.Cl
InChIInChI=1S/C6H12N2O2.ClH/c1-3-10-6(9)4-5(7)8-2;/h3-4H2,1-2H3,(H2,7,8);1H
InChIKeyJTKURTGIAZLEEI-UHFFFAOYSA-N
XLogP0.35
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-methyliminopropanoate;hydrochloride?
The IUPAC name of ethyl 3-amino-3-methyliminopropanoate;hydrochloride (CID 20567864) is ethyl 3-amino-3-methyliminopropanoate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-3-methyliminopropanoate;hydrochloride?
The canonical SMILES for ethyl 3-amino-3-methyliminopropanoate;hydrochloride is CCOC(=O)C/C(N)=N/C.Cl.
What is the InChIKey of ethyl 3-amino-3-methyliminopropanoate;hydrochloride?
The InChIKey is JTKURTGIAZLEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2.ClH/c1-3-10-6(9)4-5(7)8-2;/h3-4H2,1-2H3,(H2,7,8);1H.
What are the key properties of ethyl 3-amino-3-methyliminopropanoate;hydrochloride?
ethyl 3-amino-3-methyliminopropanoate;hydrochloride has a molecular weight of 180.63 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-methyliminopropanoate;hydrochloride is sourced from PubChem (CID 20567864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).