ethyl 3-amino-3-propyliminopropanoate

C8H16N2O2 — CID 54232215

IUPACethyl 3-amino-3-propyliminopropanoate
SMILESCCC/N=C(\N)CC(=O)OCC
InChIInChI=1S/C8H16N2O2/c1-3-5-10-7(9)6-8(11)12-4-2/h3-6H2,1-2H3,(H2,9,10)
InChIKeyQKBNYIVCNGEISR-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.71
Rot. Bonds5

About ethyl 3-amino-3-propyliminopropanoate

ethyl 3-amino-3-propyliminopropanoate (PubChem CID 54232215) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is ethyl 3-amino-3-propyliminopropanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-propyliminopropanoate
PubChem CID54232215
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Nameethyl 3-amino-3-propyliminopropanoate
SMILESCCC/N=C(\N)CC(=O)OCC
InChIInChI=1S/C8H16N2O2/c1-3-5-10-7(9)6-8(11)12-4-2/h3-6H2,1-2H3,(H2,9,10)
InChIKeyQKBNYIVCNGEISR-UHFFFAOYSA-N
XLogP0.71
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.71
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-propyliminopropanoate?
The IUPAC name of ethyl 3-amino-3-propyliminopropanoate (CID 54232215) is ethyl 3-amino-3-propyliminopropanoate.
What is the SMILES notation for ethyl 3-amino-3-propyliminopropanoate?
The canonical SMILES for ethyl 3-amino-3-propyliminopropanoate is CCC/N=C(\N)CC(=O)OCC.
What is the InChIKey of ethyl 3-amino-3-propyliminopropanoate?
The InChIKey is QKBNYIVCNGEISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-5-10-7(9)6-8(11)12-4-2/h3-6H2,1-2H3,(H2,9,10).
What are the key properties of ethyl 3-amino-3-propyliminopropanoate?
ethyl 3-amino-3-propyliminopropanoate has a molecular weight of 172.23 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-propyliminopropanoate is sourced from PubChem (CID 54232215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).