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

C15H22BrNO2 — CID 59318289

IUPAC4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine
SMILESCOCCOc1cc(CC2CCNCC2)ccc1Br
InChIInChI=1S/C15H22BrNO2/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
InChIKeyLBNYUWWAASKESX-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.02
Rot. Bonds6

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

4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine (PubChem CID 59318289) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine
PubChem CID59318289
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine
SMILESCOCCOc1cc(CC2CCNCC2)ccc1Br
InChIInChI=1S/C15H22BrNO2/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
InChIKeyLBNYUWWAASKESX-UHFFFAOYSA-N
XLogP3.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.02
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?
The IUPAC name of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine (CID 59318289) is 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine.
What is the SMILES notation for 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine?
The canonical SMILES for 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine is COCCOc1cc(CC2CCNCC2)ccc1Br.
What is the InChIKey of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine?
The InChIKey is LBNYUWWAASKESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/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.
What are the key properties of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine?
4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine has a molecular weight of 328.25 g/mol, XLogP of 3.02, 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 is sourced from PubChem (CID 59318289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).