1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine

C15H21BrClNO — CID 2364346

IUPAC1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine
SMILESCC1CCN(CCCOc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C15H21BrClNO/c1-12-5-8-18(9-6-12)7-2-10-19-15-4-3-13(17)11-14(15)16/h3-4,11-12H,2,5-10H2,1H3
InChIKeyJEPORSKVSUFAPU-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.60
Rot. Bonds5

About 1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine

1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine (PubChem CID 2364346) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine
PubChem CID2364346
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC Name1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine
SMILESCC1CCN(CCCOc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C15H21BrClNO/c1-12-5-8-18(9-6-12)7-2-10-19-15-4-3-13(17)11-14(15)16/h3-4,11-12H,2,5-10H2,1H3
InChIKeyJEPORSKVSUFAPU-UHFFFAOYSA-N
XLogP4.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine?
The IUPAC name of 1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine (CID 2364346) is 1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine.
What is the SMILES notation for 1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine?
The canonical SMILES for 1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine is CC1CCN(CCCOc2ccc(Cl)cc2Br)CC1.
What is the InChIKey of 1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine?
The InChIKey is JEPORSKVSUFAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-12-5-8-18(9-6-12)7-2-10-19-15-4-3-13(17)11-14(15)16/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of 1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine?
1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine has a molecular weight of 346.70 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine is sourced from PubChem (CID 2364346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).