4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine

C12H23BrN2O — CID 114800432

IUPAC4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine
SMILESBrCCC1CCN(CCN2CCOCC2)C1
InChIInChI=1S/C12H23BrN2O/c13-3-1-12-2-4-15(11-12)6-5-14-7-9-16-10-8-14/h12H,1-11H2
InChIKeyKSGOLDQGWBAORJ-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.43
Rot. Bonds5

About 4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine

4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine (PubChem CID 114800432) has the molecular formula C12H23BrN2O and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine
PubChem CID114800432
Molecular FormulaC12H23BrN2O
Molecular Weight291.23 g/mol
Exact Mass290.10
IUPAC Name4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine
SMILESBrCCC1CCN(CCN2CCOCC2)C1
InChIInChI=1S/C12H23BrN2O/c13-3-1-12-2-4-15(11-12)6-5-14-7-9-16-10-8-14/h12H,1-11H2
InChIKeyKSGOLDQGWBAORJ-UHFFFAOYSA-N
XLogP1.43
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine (CID 114800432) is 4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine is BrCCC1CCN(CCN2CCOCC2)C1.
What is the InChIKey of 4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine?
The InChIKey is KSGOLDQGWBAORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O/c13-3-1-12-2-4-15(11-12)6-5-14-7-9-16-10-8-14/h12H,1-11H2.
What are the key properties of 4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine?
4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine has a molecular weight of 291.23 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine is sourced from PubChem (CID 114800432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).