1-(3-propoxypiperidin-1-yl)butan-1-imine

C12H24N2O — CID 63177311

IUPAC1-(3-propoxypiperidin-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)N1CCCC(OCCC)C1
InChIInChI=1S/C12H24N2O/c1-3-6-12(13)14-8-5-7-11(10-14)15-9-4-2/h11,13H,3-10H2,1-2H3/b13-12+
InChIKeyKWEMXKNAVGVALY-OUKQBFOZSA-N
MW212.34 g/mol
LogP2.65
Rot. Bonds5

About 1-(3-propoxypiperidin-1-yl)butan-1-imine

1-(3-propoxypiperidin-1-yl)butan-1-imine (PubChem CID 63177311) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 1-(3-propoxypiperidin-1-yl)butan-1-imine.

Molecular Properties

Compound Name1-(3-propoxypiperidin-1-yl)butan-1-imine
PubChem CID63177311
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name1-(3-propoxypiperidin-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)N1CCCC(OCCC)C1
InChIInChI=1S/C12H24N2O/c1-3-6-12(13)14-8-5-7-11(10-14)15-9-4-2/h11,13H,3-10H2,1-2H3/b13-12+
InChIKeyKWEMXKNAVGVALY-OUKQBFOZSA-N
XLogP2.65
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propoxypiperidin-1-yl)butan-1-imine?
The IUPAC name of 1-(3-propoxypiperidin-1-yl)butan-1-imine (CID 63177311) is 1-(3-propoxypiperidin-1-yl)butan-1-imine.
What is the SMILES notation for 1-(3-propoxypiperidin-1-yl)butan-1-imine?
The canonical SMILES for 1-(3-propoxypiperidin-1-yl)butan-1-imine is [H]/N=C(\CCC)N1CCCC(OCCC)C1.
What is the InChIKey of 1-(3-propoxypiperidin-1-yl)butan-1-imine?
The InChIKey is KWEMXKNAVGVALY-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H24N2O/c1-3-6-12(13)14-8-5-7-11(10-14)15-9-4-2/h11,13H,3-10H2,1-2H3/b13-12+.
What are the key properties of 1-(3-propoxypiperidin-1-yl)butan-1-imine?
1-(3-propoxypiperidin-1-yl)butan-1-imine has a molecular weight of 212.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propoxypiperidin-1-yl)butan-1-imine is sourced from PubChem (CID 63177311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).