ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

C12H24N2O — CID 177317326

IUPACethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC.CNCCC(=O)N1CC=C(C)CC1
InChIInChI=1S/C10H18N2O.C2H6/c1-9-4-7-12(8-5-9)10(13)3-6-11-2;1-2/h4,11H,3,5-8H2,1-2H3;1-2H3
InChIKeyXQQMVOKYGISBRR-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.80
Rot. Bonds3

About ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (PubChem CID 177317326) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.

Molecular Properties

Compound Nameethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
PubChem CID177317326
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Nameethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC.CNCCC(=O)N1CC=C(C)CC1
InChIInChI=1S/C10H18N2O.C2H6/c1-9-4-7-12(8-5-9)10(13)3-6-11-2;1-2/h4,11H,3,5-8H2,1-2H3;1-2H3
InChIKeyXQQMVOKYGISBRR-UHFFFAOYSA-N
XLogP1.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The IUPAC name of ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (CID 177317326) is ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.
What is the SMILES notation for ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The canonical SMILES for ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is CC.CNCCC(=O)N1CC=C(C)CC1.
What is the InChIKey of ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The InChIKey is XQQMVOKYGISBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O.C2H6/c1-9-4-7-12(8-5-9)10(13)3-6-11-2;1-2/h4,11H,3,5-8H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one has a molecular weight of 212.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(methylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is sourced from PubChem (CID 177317326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).