2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one

C10H16N2O — CID 70159085

IUPAC2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one
SMILESC=C(N)C(=O)C1NCCC=C1CC
InChIInChI=1S/C10H16N2O/c1-3-8-5-4-6-12-9(8)10(13)7(2)11/h5,9,12H,2-4,6,11H2,1H3
InChIKeyHCFCKYYPHWLHNP-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.73
Rot. Bonds3

About 2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one

2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one (PubChem CID 70159085) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one
PubChem CID70159085
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one
SMILESC=C(N)C(=O)C1NCCC=C1CC
InChIInChI=1S/C10H16N2O/c1-3-8-5-4-6-12-9(8)10(13)7(2)11/h5,9,12H,2-4,6,11H2,1H3
InChIKeyHCFCKYYPHWLHNP-UHFFFAOYSA-N
XLogP0.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one?
The IUPAC name of 2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one (CID 70159085) is 2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one.
What is the SMILES notation for 2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one?
The canonical SMILES for 2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one is C=C(N)C(=O)C1NCCC=C1CC.
What is the InChIKey of 2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one?
The InChIKey is HCFCKYYPHWLHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-8-5-4-6-12-9(8)10(13)7(2)11/h5,9,12H,2-4,6,11H2,1H3.
What are the key properties of 2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one?
2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-ethyl-1,2,3,6-tetrahydropyridin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 70159085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).