4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride

C15H23BrClNO2 — CID 67000209

IUPAC4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride
SMILESCOCCOc1cc(CC2CCNCC2)ccc1Br.Cl
InChIInChI=1S/C15H22BrNO2.ClH/c1-18-8-9-19-15-11-13(2-3-14(15)16)10-12-4-6-17-7-5-12;/h2-3,11-12,17H,4-10H2,1H3;1H
InChIKeyJRYOALQKPQYGRD-UHFFFAOYSA-N
MW364.71 g/mol
LogP3.44
Rot. Bonds6

About 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride

4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride (PubChem CID 67000209) has the molecular formula C15H23BrClNO2 and a molecular weight of 364.71 g/mol. Its IUPAC name is 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride
PubChem CID67000209
Molecular FormulaC15H23BrClNO2
Molecular Weight364.71 g/mol
Exact Mass363.06
IUPAC Name4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride
SMILESCOCCOc1cc(CC2CCNCC2)ccc1Br.Cl
InChIInChI=1S/C15H22BrNO2.ClH/c1-18-8-9-19-15-11-13(2-3-14(15)16)10-12-4-6-17-7-5-12;/h2-3,11-12,17H,4-10H2,1H3;1H
InChIKeyJRYOALQKPQYGRD-UHFFFAOYSA-N
XLogP3.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.71
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride?
The IUPAC name of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride (CID 67000209) is 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride.
What is the SMILES notation for 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride?
The canonical SMILES for 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride is COCCOc1cc(CC2CCNCC2)ccc1Br.Cl.
What is the InChIKey of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride?
The InChIKey is JRYOALQKPQYGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2.ClH/c1-18-8-9-19-15-11-13(2-3-14(15)16)10-12-4-6-17-7-5-12;/h2-3,11-12,17H,4-10H2,1H3;1H.
What are the key properties of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride?
4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride has a molecular weight of 364.71 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride is sourced from PubChem (CID 67000209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).