(E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one

C12H16N2O — CID 23591196

IUPAC(E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one
SMILESCC(C)CN/C=C/C(=O)c1ccccn1
InChIInChI=1S/C12H16N2O/c1-10(2)9-13-8-6-12(15)11-5-3-4-7-14-11/h3-8,10,13H,9H2,1-2H3/b8-6+
InChIKeyQYQBMDHBLKYIEL-SOFGYWHQSA-N
MW204.27 g/mol
LogP2.02
Rot. Bonds5

About (E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one

(E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 23591196) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one
PubChem CID23591196
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one
SMILESCC(C)CN/C=C/C(=O)c1ccccn1
InChIInChI=1S/C12H16N2O/c1-10(2)9-13-8-6-12(15)11-5-3-4-7-14-11/h3-8,10,13H,9H2,1-2H3/b8-6+
InChIKeyQYQBMDHBLKYIEL-SOFGYWHQSA-N
XLogP2.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one
CID 23591201
(E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one
CID 2260334
(Z)-3-(2-bromoanilino)-1-pyridin-2-ylprop-2-en-1-one
CID 41098843
N-(2-amino-4-methylpentyl)pyridine-2-carboxamide
CID 107158631
4-methyl-1-pyridin-2-ylpentane-1,3-dione
CID 63319425
(Z)-3-(3-fluoroanilino)-1-pyridin-2-ylprop-2-en-1-one
CID 142601724
1,3-dipyridin-2-ylpent-2-en-1-one
CID 91328700
6-methyl-3-(pyridine-2-carbonylamino)heptanoic acid
CID 134329104
4-(dimethylhydrazinylidene)-1-pyridin-2-ylpent-2-en-1-one
CID 131885432
N-[(2R)-2-phenylpropyl]pyridine-2-carboxamide
CID 9302014
(E)-3-cyclopenta-2,4-dien-1-yl-1-pyridin-2-ylprop-2-en-1-one
CID 102284803
1-pyridin-2-ylbutane-1,3-dione
CID 12707221

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one (CID 23591196) is (E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one is CC(C)CN/C=C/C(=O)c1ccccn1.
What is the InChIKey of (E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is QYQBMDHBLKYIEL-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10(2)9-13-8-6-12(15)11-5-3-4-7-14-11/h3-8,10,13H,9H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one?
(E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 23591196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).