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

C12H21N3O — CID 57181300

IUPAC3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one
SMILESCN(C)Cc1cc[nH]c(=O)c1CCCCN
InChIInChI=1S/C12H21N3O/c1-15(2)9-10-6-8-14-12(16)11(10)5-3-4-7-13/h6,8H,3-5,7,9,13H2,1-2H3,(H,14,16)
InChIKeyGASVJRNLYCWWPE-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.72
Rot. Bonds6

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

3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one (PubChem CID 57181300) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one
PubChem CID57181300
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one
SMILESCN(C)Cc1cc[nH]c(=O)c1CCCCN
InChIInChI=1S/C12H21N3O/c1-15(2)9-10-6-8-14-12(16)11(10)5-3-4-7-13/h6,8H,3-5,7,9,13H2,1-2H3,(H,14,16)
InChIKeyGASVJRNLYCWWPE-UHFFFAOYSA-N
XLogP0.72
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one?
The IUPAC name of 3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one (CID 57181300) is 3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one is CN(C)Cc1cc[nH]c(=O)c1CCCCN.
What is the InChIKey of 3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one?
The InChIKey is GASVJRNLYCWWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-15(2)9-10-6-8-14-12(16)11(10)5-3-4-7-13/h6,8H,3-5,7,9,13H2,1-2H3,(H,14,16).
What are the key properties of 3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one?
3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one has a molecular weight of 223.32 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one is sourced from PubChem (CID 57181300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).