2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine

C12H24ClNO — CID 63387932

IUPAC2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine
SMILESCC(C)CCOCCN1CCCC1CCl
InChIInChI=1S/C12H24ClNO/c1-11(2)5-8-15-9-7-14-6-3-4-12(14)10-13/h11-12H,3-10H2,1-2H3
InChIKeyUQEZAYMUEXAFQT-UHFFFAOYSA-N
MW233.78 g/mol
LogP2.75
Rot. Bonds7

About 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine

2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine (PubChem CID 63387932) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine
PubChem CID63387932
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC Name2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine
SMILESCC(C)CCOCCN1CCCC1CCl
InChIInChI=1S/C12H24ClNO/c1-11(2)5-8-15-9-7-14-6-3-4-12(14)10-13/h11-12H,3-10H2,1-2H3
InChIKeyUQEZAYMUEXAFQT-UHFFFAOYSA-N
XLogP2.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine?
The IUPAC name of 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine (CID 63387932) is 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine?
The canonical SMILES for 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine is CC(C)CCOCCN1CCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine?
The InChIKey is UQEZAYMUEXAFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO/c1-11(2)5-8-15-9-7-14-6-3-4-12(14)10-13/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine?
2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine has a molecular weight of 233.78 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]pyrrolidine is sourced from PubChem (CID 63387932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).