1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride

C12H25ClN2O — CID 119671954

IUPAC1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CC(C)CC(C)C1.Cl
InChIInChI=1S/C12H24N2O.ClH/c1-10-7-11(2)9-14(8-10)12(15)5-4-6-13-3;/h10-11,13H,4-9H2,1-3H3;1H
InChIKeyJMNVGVCGNJZYCR-UHFFFAOYSA-N
MW248.80 g/mol
LogP1.91
Rot. Bonds4

About 1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride

1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride (PubChem CID 119671954) has the molecular formula C12H25ClN2O and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
PubChem CID119671954
Molecular FormulaC12H25ClN2O
Molecular Weight248.80 g/mol
Exact Mass248.17
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CC(C)CC(C)C1.Cl
InChIInChI=1S/C12H24N2O.ClH/c1-10-7-11(2)9-14(8-10)12(15)5-4-6-13-3;/h10-11,13H,4-9H2,1-3H3;1H
InChIKeyJMNVGVCGNJZYCR-UHFFFAOYSA-N
XLogP1.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 51.91
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-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride (CID 119671954) is 1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride is CNCCCC(=O)N1CC(C)CC(C)C1.Cl.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride?
The InChIKey is JMNVGVCGNJZYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O.ClH/c1-10-7-11(2)9-14(8-10)12(15)5-4-6-13-3;/h10-11,13H,4-9H2,1-3H3;1H.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride?
1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride has a molecular weight of 248.80 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 119671954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).