1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one

C12H24N2O — CID 93314949

IUPAC1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C12H24N2O/c1-10-6-4-7-11(2)14(10)12(15)8-5-9-13-3/h10-11,13H,4-9H2,1-3H3/t10-,11+
InChIKeyFLXIWDFEKMEHII-PHIMTYICSA-N
MW212.34 g/mol
LogP1.78
Rot. Bonds4

About 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 93314949) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one
PubChem CID93314949
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C12H24N2O/c1-10-6-4-7-11(2)14(10)12(15)8-5-9-13-3/h10-11,13H,4-9H2,1-3H3/t10-,11+
InChIKeyFLXIWDFEKMEHII-PHIMTYICSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one (CID 93314949) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one is CNCCCC(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one?
The InChIKey is FLXIWDFEKMEHII-PHIMTYICSA-N. The full InChI is InChI=1S/C12H24N2O/c1-10-6-4-7-11(2)14(10)12(15)8-5-9-13-3/h10-11,13H,4-9H2,1-3H3/t10-,11+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one?
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 212.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 93314949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).