propyl 3-amino-3-ethyliminopropanoate;hydrochloride

C8H17ClN2O2 — CID 88616021

IUPACpropyl 3-amino-3-ethyliminopropanoate;hydrochloride
SMILESCCCOC(=O)C/C(N)=N/CC.Cl
InChIInChI=1S/C8H16N2O2.ClH/c1-3-5-12-8(11)6-7(9)10-4-2;/h3-6H2,1-2H3,(H2,9,10);1H
InChIKeyMOIQJSQULGRFST-UHFFFAOYSA-N
MW208.69 g/mol
LogP1.13
Rot. Bonds5

About propyl 3-amino-3-ethyliminopropanoate;hydrochloride

propyl 3-amino-3-ethyliminopropanoate;hydrochloride (PubChem CID 88616021) has the molecular formula C8H17ClN2O2 and a molecular weight of 208.69 g/mol. Its IUPAC name is propyl 3-amino-3-ethyliminopropanoate;hydrochloride.

Molecular Properties

Compound Namepropyl 3-amino-3-ethyliminopropanoate;hydrochloride
PubChem CID88616021
Molecular FormulaC8H17ClN2O2
Molecular Weight208.69 g/mol
Exact Mass208.10
IUPAC Namepropyl 3-amino-3-ethyliminopropanoate;hydrochloride
SMILESCCCOC(=O)C/C(N)=N/CC.Cl
InChIInChI=1S/C8H16N2O2.ClH/c1-3-5-12-8(11)6-7(9)10-4-2;/h3-6H2,1-2H3,(H2,9,10);1H
InChIKeyMOIQJSQULGRFST-UHFFFAOYSA-N
XLogP1.13
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 51.13
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 propyl 3-amino-3-ethyliminopropanoate;hydrochloride?
The IUPAC name of propyl 3-amino-3-ethyliminopropanoate;hydrochloride (CID 88616021) is propyl 3-amino-3-ethyliminopropanoate;hydrochloride.
What is the SMILES notation for propyl 3-amino-3-ethyliminopropanoate;hydrochloride?
The canonical SMILES for propyl 3-amino-3-ethyliminopropanoate;hydrochloride is CCCOC(=O)C/C(N)=N/CC.Cl.
What is the InChIKey of propyl 3-amino-3-ethyliminopropanoate;hydrochloride?
The InChIKey is MOIQJSQULGRFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2.ClH/c1-3-5-12-8(11)6-7(9)10-4-2;/h3-6H2,1-2H3,(H2,9,10);1H.
What are the key properties of propyl 3-amino-3-ethyliminopropanoate;hydrochloride?
propyl 3-amino-3-ethyliminopropanoate;hydrochloride has a molecular weight of 208.69 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-3-ethyliminopropanoate;hydrochloride is sourced from PubChem (CID 88616021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).