3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen

C11H18N2O — CID 143466705

IUPAC3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen
SMILESCC(C)C(=O)CNCc1cccnc1.[H][H]
InChIInChI=1S/C11H16N2O.H2/c1-9(2)11(14)8-13-7-10-4-3-5-12-6-10;/h3-6,9,13H,7-8H2,1-2H3;1H
InChIKeyXUHDWHPERMQGIY-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.64
Rot. Bonds5

About 3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen

3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen (PubChem CID 143466705) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen.

Molecular Properties

Compound Name3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen
PubChem CID143466705
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen
SMILESCC(C)C(=O)CNCc1cccnc1.[H][H]
InChIInChI=1S/C11H16N2O.H2/c1-9(2)11(14)8-13-7-10-4-3-5-12-6-10;/h3-6,9,13H,7-8H2,1-2H3;1H
InChIKeyXUHDWHPERMQGIY-UHFFFAOYSA-N
XLogP1.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
CID 93035167
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N-butyl-2-(pyridin-3-ylmethylamino)acetamide
CID 60671469
2-bromo-N-(pyridin-3-ylmethyl)prop-2-en-1-amine
CID 60874327
1-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82101488
1-(4-aminophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82258214
4-(ethylamino)-3-methyl-1-pyridin-3-ylbutan-2-one
CID 116565297
N-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]acetamide
CID 27654042
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601
1-naphthalen-2-yl-3-(pyridin-3-ylmethylamino)propan-2-one
CID 158615448
N-(3-methylbutyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023656
3-[propan-2-yl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61199983

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen?
The IUPAC name of 3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen (CID 143466705) is 3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen.
What is the SMILES notation for 3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen?
The canonical SMILES for 3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen is CC(C)C(=O)CNCc1cccnc1.[H][H].
What is the InChIKey of 3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen?
The InChIKey is XUHDWHPERMQGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.H2/c1-9(2)11(14)8-13-7-10-4-3-5-12-6-10;/h3-6,9,13H,7-8H2,1-2H3;1H.
What are the key properties of 3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen?
3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen has a molecular weight of 194.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen is sourced from PubChem (CID 143466705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).