3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one

C12H19N3O — CID 57034420

IUPAC3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one
SMILESCN(C)Cc1cc[nH]c(=O)c1CC=CCN
InChIInChI=1S/C12H19N3O/c1-15(2)9-10-6-8-14-12(16)11(10)5-3-4-7-13/h3-4,6,8H,5,7,9,13H2,1-2H3,(H,14,16)
InChIKeyIBAYBQXJXJBTGT-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.49
Rot. Bonds5

About 3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one

3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one (PubChem CID 57034420) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one
PubChem CID57034420
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one
SMILESCN(C)Cc1cc[nH]c(=O)c1CC=CCN
InChIInChI=1S/C12H19N3O/c1-15(2)9-10-6-8-14-12(16)11(10)5-3-4-7-13/h3-4,6,8H,5,7,9,13H2,1-2H3,(H,14,16)
InChIKeyIBAYBQXJXJBTGT-UHFFFAOYSA-N
XLogP0.49
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Ethylpyridin-2-ol
CID 12354337
4-(1-Aminoethyl)pyridin-2-ol
CID 55293469
5-Dimethylaminomethyl-1H-pyridin-2-one
CID 14846982
N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 12374555
N,N-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 19692588
1,2,5,6,7,8-Hexahydro-2,6-naphthyridin-1-one
CID 44118278
3-Tert-butyl-1,2-dihydropyridin-2-one
CID 57588057
4-(2-Aminoethyl)pyridin-2-ol dihydrochloride
CID 134691073
4-Ethylpyridin-2(1H)-one
CID 19378747
Diethylpyridinone
CID 20040028
3-Propylpyridin-2(1H)-one
CID 20227391
3-Isopropylpyridin-2(1H)-one
CID 20605553

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one?
The IUPAC name of 3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one (CID 57034420) is 3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one is CN(C)Cc1cc[nH]c(=O)c1CC=CCN.
What is the InChIKey of 3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one?
The InChIKey is IBAYBQXJXJBTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-15(2)9-10-6-8-14-12(16)11(10)5-3-4-7-13/h3-4,6,8H,5,7,9,13H2,1-2H3,(H,14,16).
What are the key properties of 3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one?
3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one has a molecular weight of 221.30 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one is sourced from PubChem (CID 57034420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).