1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one

C16H16N2O — CID 62962137

IUPAC1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
SMILESCc1ccn(Cc2ccccc2C#CCN)c(=O)c1
InChIInChI=1S/C16H16N2O/c1-13-8-10-18(16(19)11-13)12-15-6-3-2-5-14(15)7-4-9-17/h2-3,5-6,8,10-11H,9,12,17H2,1H3
InChIKeyKFVSSXFWGCFDMJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.52
Rot. Bonds2

About 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one

1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one (PubChem CID 62962137) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
PubChem CID62962137
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
SMILESCc1ccn(Cc2ccccc2C#CCN)c(=O)c1
InChIInChI=1S/C16H16N2O/c1-13-8-10-18(16(19)11-13)12-15-6-3-2-5-14(15)7-4-9-17/h2-3,5-6,8,10-11H,9,12,17H2,1H3
InChIKeyKFVSSXFWGCFDMJ-UHFFFAOYSA-N
XLogP1.52
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one?
The IUPAC name of 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one (CID 62962137) is 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one is Cc1ccn(Cc2ccccc2C#CCN)c(=O)c1.
What is the InChIKey of 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one?
The InChIKey is KFVSSXFWGCFDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-13-8-10-18(16(19)11-13)12-15-6-3-2-5-14(15)7-4-9-17/h2-3,5-6,8,10-11H,9,12,17H2,1H3.
What are the key properties of 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one?
1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one has a molecular weight of 252.32 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one is sourced from PubChem (CID 62962137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).