2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine

C11H22N2O — CID 116780129

IUPAC2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine
SMILES[H]/N=C(\N1CCCC1)C(CC)(CC)OC
InChIInChI=1S/C11H22N2O/c1-4-11(5-2,14-3)10(12)13-8-6-7-9-13/h12H,4-9H2,1-3H3/b12-10-
InChIKeyQESNDDBWGQWPSW-BENRWUELSA-N
MW198.31 g/mol
LogP2.26
Rot. Bonds4

About 2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine

2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine (PubChem CID 116780129) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine.

Molecular Properties

Compound Name2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine
PubChem CID116780129
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine
SMILES[H]/N=C(\N1CCCC1)C(CC)(CC)OC
InChIInChI=1S/C11H22N2O/c1-4-11(5-2,14-3)10(12)13-8-6-7-9-13/h12H,4-9H2,1-3H3/b12-10-
InChIKeyQESNDDBWGQWPSW-BENRWUELSA-N
XLogP2.26
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.26
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 2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine?
The IUPAC name of 2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine (CID 116780129) is 2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine.
What is the SMILES notation for 2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine?
The canonical SMILES for 2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine is [H]/N=C(\N1CCCC1)C(CC)(CC)OC.
What is the InChIKey of 2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine?
The InChIKey is QESNDDBWGQWPSW-BENRWUELSA-N. The full InChI is InChI=1S/C11H22N2O/c1-4-11(5-2,14-3)10(12)13-8-6-7-9-13/h12H,4-9H2,1-3H3/b12-10-.
What are the key properties of 2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine?
2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine has a molecular weight of 198.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methoxy-1-pyrrolidin-1-ylbutan-1-imine is sourced from PubChem (CID 116780129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).