3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one

C15H16N2O — CID 63999144

IUPAC3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one
SMILESC#CC(C)(C)NCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C15H16N2O/c1-4-15(2,3)16-10-12-9-11-7-5-6-8-13(11)17-14(12)18/h1,5-9,16H,10H2,2-3H3,(H,17,18)
InChIKeySLRGDCIDBLIFES-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.03
Rot. Bonds3

About 3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one

3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one (PubChem CID 63999144) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one
PubChem CID63999144
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one
SMILESC#CC(C)(C)NCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C15H16N2O/c1-4-15(2,3)16-10-12-9-11-7-5-6-8-13(11)17-14(12)18/h1,5-9,16H,10H2,2-3H3,(H,17,18)
InChIKeySLRGDCIDBLIFES-UHFFFAOYSA-N
XLogP2.03
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-cyclopropylpropan-2-ylamino)methyl]-1H-quinolin-2-one
CID 103700259
3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one
CID 58415945
3-[(2-hydroxyanilino)methyl]-1H-quinolin-2-one
CID 46950057
3-[(3-methylbut-2-enylamino)methyl]-1H-quinolin-2-one
CID 103527928
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one
CID 115664647
3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one
CID 113243576
3-[[(2-hydroxy-2-phenylpropyl)amino]methyl]-1H-quinolin-2-one
CID 111434717
3-[(3-methylanilino)methyl]-1H-quinolin-2-one
CID 944018
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-1H-quinolin-2-one
CID 93081788
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1H-quinolin-2-one
CID 79358473
3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1H-quinolin-2-one
CID 103839029
3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one
CID 103682882

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one (CID 63999144) is 3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one is C#CC(C)(C)NCc1cc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one?
The InChIKey is SLRGDCIDBLIFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-4-15(2,3)16-10-12-9-11-7-5-6-8-13(11)17-14(12)18/h1,5-9,16H,10H2,2-3H3,(H,17,18).
What are the key properties of 3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one?
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one has a molecular weight of 240.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 63999144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).