2-(chloromethyl)-1-(2-propoxyethyl)azepane

C12H24ClNO — CID 106457871

IUPAC2-(chloromethyl)-1-(2-propoxyethyl)azepane
SMILESCCCOCCN1CCCCCC1CCl
InChIInChI=1S/C12H24ClNO/c1-2-9-15-10-8-14-7-5-3-4-6-12(14)11-13/h12H,2-11H2,1H3
InChIKeyFGPXQRDMZLBTMF-UHFFFAOYSA-N
MW233.78 g/mol
LogP2.90
Rot. Bonds6

About 2-(chloromethyl)-1-(2-propoxyethyl)azepane

2-(chloromethyl)-1-(2-propoxyethyl)azepane (PubChem CID 106457871) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-propoxyethyl)azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-propoxyethyl)azepane
PubChem CID106457871
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC Name2-(chloromethyl)-1-(2-propoxyethyl)azepane
SMILESCCCOCCN1CCCCCC1CCl
InChIInChI=1S/C12H24ClNO/c1-2-9-15-10-8-14-7-5-3-4-6-12(14)11-13/h12H,2-11H2,1H3
InChIKeyFGPXQRDMZLBTMF-UHFFFAOYSA-N
XLogP2.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 52.90
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-propoxyethyl)azepane?
The IUPAC name of 2-(chloromethyl)-1-(2-propoxyethyl)azepane (CID 106457871) is 2-(chloromethyl)-1-(2-propoxyethyl)azepane.
What is the SMILES notation for 2-(chloromethyl)-1-(2-propoxyethyl)azepane?
The canonical SMILES for 2-(chloromethyl)-1-(2-propoxyethyl)azepane is CCCOCCN1CCCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(2-propoxyethyl)azepane?
The InChIKey is FGPXQRDMZLBTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO/c1-2-9-15-10-8-14-7-5-3-4-6-12(14)11-13/h12H,2-11H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(2-propoxyethyl)azepane?
2-(chloromethyl)-1-(2-propoxyethyl)azepane has a molecular weight of 233.78 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-propoxyethyl)azepane is sourced from PubChem (CID 106457871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).