2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane

C13H26ClNO2 — CID 103184072

IUPAC2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane
SMILESCOCCCOCCN1CCCCCC1CCl
InChIInChI=1S/C13H26ClNO2/c1-16-9-5-10-17-11-8-15-7-4-2-3-6-13(15)12-14/h13H,2-12H2,1H3
InChIKeyIPSFFOXGJFUSRA-UHFFFAOYSA-N
MW263.81 g/mol
LogP2.52
Rot. Bonds8

About 2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane

2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane (PubChem CID 103184072) has the molecular formula C13H26ClNO2 and a molecular weight of 263.81 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane
PubChem CID103184072
Molecular FormulaC13H26ClNO2
Molecular Weight263.81 g/mol
Exact Mass263.17
IUPAC Name2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane
SMILESCOCCCOCCN1CCCCCC1CCl
InChIInChI=1S/C13H26ClNO2/c1-16-9-5-10-17-11-8-15-7-4-2-3-6-13(15)12-14/h13H,2-12H2,1H3
InChIKeyIPSFFOXGJFUSRA-UHFFFAOYSA-N
XLogP2.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxypropoxy)ethyl]azepane?
The IUPAC name of 2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane (CID 103184072) is 2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane.
What is the SMILES notation for 2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane?
The canonical SMILES for 2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane is COCCCOCCN1CCCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane?
The InChIKey is IPSFFOXGJFUSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO2/c1-16-9-5-10-17-11-8-15-7-4-2-3-6-13(15)12-14/h13H,2-12H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane?
2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane has a molecular weight of 263.81 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]azepane is sourced from PubChem (CID 103184072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).