1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine

C12H22N2 — CID 155700724

IUPAC1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine
SMILESC=C1CC[C@H](CC)N1/C(CCC)=N/C
InChIInChI=1S/C12H22N2/c1-5-7-12(13-4)14-10(3)8-9-11(14)6-2/h11H,3,5-9H2,1-2,4H3/b13-12+/t11-/m0/s1
InChIKeyMLIZKHYJKAYIJV-UMAGAQSHSA-N
MW194.32 g/mol
LogP3.20
Rot. Bonds3

About 1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine

1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine (PubChem CID 155700724) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine.

Molecular Properties

Compound Name1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine
PubChem CID155700724
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine
SMILESC=C1CC[C@H](CC)N1/C(CCC)=N/C
InChIInChI=1S/C12H22N2/c1-5-7-12(13-4)14-10(3)8-9-11(14)6-2/h11H,3,5-9H2,1-2,4H3/b13-12+/t11-/m0/s1
InChIKeyMLIZKHYJKAYIJV-UMAGAQSHSA-N
XLogP3.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine?
The IUPAC name of 1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine (CID 155700724) is 1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine.
What is the SMILES notation for 1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine?
The canonical SMILES for 1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine is C=C1CC[C@H](CC)N1/C(CCC)=N/C.
What is the InChIKey of 1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine?
The InChIKey is MLIZKHYJKAYIJV-UMAGAQSHSA-N. The full InChI is InChI=1S/C12H22N2/c1-5-7-12(13-4)14-10(3)8-9-11(14)6-2/h11H,3,5-9H2,1-2,4H3/b13-12+/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine?
1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine has a molecular weight of 194.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethyl-5-methylidenepyrrolidin-1-yl]-N-methylbutan-1-imine is sourced from PubChem (CID 155700724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).