(E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one

C12H16N2O — CID 818325

IUPAC(E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C(/N)c1ccccn1
InChIInChI=1S/C12H16N2O/c1-12(2,3)11(15)8-9(13)10-6-4-5-7-14-10/h4-8H,13H2,1-3H3/b9-8+
InChIKeyOLTRVMIVQDZHCG-CMDGGOBGSA-N
MW204.27 g/mol
LogP2.00
Rot. Bonds2

About (E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one

(E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one (PubChem CID 818325) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one
PubChem CID818325
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C(/N)c1ccccn1
InChIInChI=1S/C12H16N2O/c1-12(2,3)11(15)8-9(13)10-6-4-5-7-14-10/h4-8H,13H2,1-3H3/b9-8+
InChIKeyOLTRVMIVQDZHCG-CMDGGOBGSA-N
XLogP2.00
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.00
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)-1-pyridin-2-ylprop-1-en-1-amine
CID 55290780
(1Z,3Z)-1,4-dipyridin-2-ylbuta-1,3-diene-1,4-diamine
CID 145275038
ethane;molecular hydrogen;pyridine-2-carboxamide
CID 145071770
N-(1-amino-2-methyl-1-oxopropan-2-yl)pyridine-2-carboxamide
CID 110475836
tert-butyl carbamate;pyridine-2-carboxamide
CID 175209186
acetyl bromide;pyridine-2-carboxamide
CID 175817538
(Z,1R)-1,3-diamino-3-pyridin-2-ylprop-2-en-1-ol
CID 124638933
(Z)-4,4,5,5,5-pentafluoro-3-imino-1-pyridin-2-ylpent-1-en-1-amine
CID 163705086
benzoic acid;pyridine-2-carboxamide
CID 67821051
N-[2,3-dimethyl-3-(pyridine-2-carbonylamino)butan-2-yl]pyridine-2-carboxamide
CID 15860605
3-hydroxy-3-methyl-1-pyridin-2-ylbutan-1-one
CID 175849018
ethyl (E)-3-pyridin-2-ylbut-2-enoate
CID 22236931

Frequently Asked Questions

What is the IUPAC name of (E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one?
The IUPAC name of (E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one (CID 818325) is (E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one.
What is the SMILES notation for (E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one?
The canonical SMILES for (E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one is CC(C)(C)C(=O)/C=C(/N)c1ccccn1.
What is the InChIKey of (E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one?
The InChIKey is OLTRVMIVQDZHCG-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H16N2O/c1-12(2,3)11(15)8-9(13)10-6-4-5-7-14-10/h4-8H,13H2,1-3H3/b9-8+.
What are the key properties of (E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one?
(E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one has a molecular weight of 204.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-4,4-dimethyl-1-pyridin-2-ylpent-1-en-3-one is sourced from PubChem (CID 818325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).