Ethylidene-allylamine

C5H9N — CID 12231233

IUPACN-prop-2-enylethanimine
SMILESCC=NCC=C
InChIInChI=1S/C5H9N/c1-3-5-6-4-2/h3-4H,1,5H2,2H3
InChIKeyXXDBKYOGCNWTGK-UHFFFAOYSA-N
MW83.13 g/mol
LogP0.60
Rot. Bonds2

About Ethylidene-allylamine

Ethylidene-allylamine (PubChem CID 12231233) has the molecular formula C5H9N and a molecular weight of 83.13 g/mol. Its IUPAC name is N-prop-2-enylethanimine.

Molecular Properties

Compound NameEthylidene-allylamine
PubChem CID12231233
Molecular FormulaC5H9N
Molecular Weight83.13 g/mol
Exact Mass83.07
IUPAC NameN-prop-2-enylethanimine
SMILESCC=NCC=C
InChIInChI=1S/C5H9N/c1-3-5-6-4-2/h3-4H,1,5H2,2H3
InChIKeyXXDBKYOGCNWTGK-UHFFFAOYSA-N
XLogP0.60
TPSA12.40 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity55

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.13
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Ethylidene-allylamine?
The IUPAC name of Ethylidene-allylamine (CID 12231233) is N-prop-2-enylethanimine.
What is the SMILES notation for Ethylidene-allylamine?
The canonical SMILES for Ethylidene-allylamine is CC=NCC=C.
What is the InChIKey of Ethylidene-allylamine?
The InChIKey is XXDBKYOGCNWTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N/c1-3-5-6-4-2/h3-4H,1,5H2,2H3.
What are the key properties of Ethylidene-allylamine?
Ethylidene-allylamine has a molecular weight of 83.13 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Ethylidene-allylamine is sourced from PubChem (CID 12231233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).