3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one

C15H16N2O — CID 113243576

IUPAC3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one
SMILESC#CCCCNCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C15H16N2O/c1-2-3-6-9-16-11-13-10-12-7-4-5-8-14(12)17-15(13)18/h1,4-5,7-8,10,16H,3,6,9,11H2,(H,17,18)
InChIKeyWJYWEQWABCWZFC-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.03
Rot. Bonds5

About 3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one

3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one (PubChem CID 113243576) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one
PubChem CID113243576
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one
SMILESC#CCCCNCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C15H16N2O/c1-2-3-6-9-16-11-13-10-12-7-4-5-8-14(12)17-15(13)18/h1,4-5,7-8,10,16H,3,6,9,11H2,(H,17,18)
InChIKeyWJYWEQWABCWZFC-UHFFFAOYSA-N
XLogP2.03
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-hydroxypropylamino)methyl]-1H-quinolin-2-one
CID 28715980
3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-quinolin-2-one
CID 119138424
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one
CID 63999144
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-1H-quinolin-2-one
CID 93081788
3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]-1H-quinolin-2-one
CID 78995923
3-[[3-(oxolan-2-ylmethoxy)propylamino]methyl]-1H-quinolin-2-one
CID 119136098
3-[(3-methylbut-2-enylamino)methyl]-1H-quinolin-2-one
CID 103527928
3-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-2-one
CID 63829701
3-[[3-(2-propan-2-ylimidazol-1-yl)propylamino]methyl]-1H-quinolin-2-one
CID 131903035
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1H-quinolin-2-one
CID 79358473
3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one
CID 166249736
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one
CID 115664647

Frequently Asked Questions

What is the IUPAC name of 3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one (CID 113243576) is 3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one is C#CCCCNCc1cc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one?
The InChIKey is WJYWEQWABCWZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-2-3-6-9-16-11-13-10-12-7-4-5-8-14(12)17-15(13)18/h1,4-5,7-8,10,16H,3,6,9,11H2,(H,17,18).
What are the key properties of 3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one?
3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one has a molecular weight of 240.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 113243576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).