1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine

C16H23BrClNO2 — CID 2269415

IUPAC1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine
SMILESCC1CCN(CCOCCOc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C16H23BrClNO2/c1-13-4-6-19(7-5-13)8-9-20-10-11-21-16-3-2-14(18)12-15(16)17/h2-3,12-13H,4-11H2,1H3
InChIKeyBBIHYZVVPNDFEM-UHFFFAOYSA-N
MW376.72 g/mol
LogP4.23
Rot. Bonds7

About 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine

1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine (PubChem CID 2269415) has the molecular formula C16H23BrClNO2 and a molecular weight of 376.72 g/mol. Its IUPAC name is 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine
PubChem CID2269415
Molecular FormulaC16H23BrClNO2
Molecular Weight376.72 g/mol
Exact Mass375.06
IUPAC Name1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine
SMILESCC1CCN(CCOCCOc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C16H23BrClNO2/c1-13-4-6-19(7-5-13)8-9-20-10-11-21-16-3-2-14(18)12-15(16)17/h2-3,12-13H,4-11H2,1H3
InChIKeyBBIHYZVVPNDFEM-UHFFFAOYSA-N
XLogP4.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine?
The IUPAC name of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine (CID 2269415) is 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine.
What is the SMILES notation for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine?
The canonical SMILES for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine is CC1CCN(CCOCCOc2ccc(Cl)cc2Br)CC1.
What is the InChIKey of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine?
The InChIKey is BBIHYZVVPNDFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrClNO2/c1-13-4-6-19(7-5-13)8-9-20-10-11-21-16-3-2-14(18)12-15(16)17/h2-3,12-13H,4-11H2,1H3.
What are the key properties of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine?
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine has a molecular weight of 376.72 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine is sourced from PubChem (CID 2269415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).