4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride

C20H25BrClNO — CID 67015301

IUPAC4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride
SMILESBrc1cccc(CCOCC2(c3ccccc3)CCNCC2)c1.Cl
InChIInChI=1S/C20H24BrNO.ClH/c21-19-8-4-5-17(15-19)9-14-23-16-20(10-12-22-13-11-20)18-6-2-1-3-7-18;/h1-8,15,22H,9-14,16H2;1H
InChIKeyLRJALTILSZBRJG-UHFFFAOYSA-N
MW410.78 g/mol
LogP4.75
Rot. Bonds6

About 4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride

4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride (PubChem CID 67015301) has the molecular formula C20H25BrClNO and a molecular weight of 410.78 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride
PubChem CID67015301
Molecular FormulaC20H25BrClNO
Molecular Weight410.78 g/mol
Exact Mass409.08
IUPAC Name4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride
SMILESBrc1cccc(CCOCC2(c3ccccc3)CCNCC2)c1.Cl
InChIInChI=1S/C20H24BrNO.ClH/c21-19-8-4-5-17(15-19)9-14-23-16-20(10-12-22-13-11-20)18-6-2-1-3-7-18;/h1-8,15,22H,9-14,16H2;1H
InChIKeyLRJALTILSZBRJG-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.75
H-Bond Donors ≤ 51
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 4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride?
The IUPAC name of 4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride (CID 67015301) is 4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride?
The canonical SMILES for 4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride is Brc1cccc(CCOCC2(c3ccccc3)CCNCC2)c1.Cl.
What is the InChIKey of 4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride?
The InChIKey is LRJALTILSZBRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO.ClH/c21-19-8-4-5-17(15-19)9-14-23-16-20(10-12-22-13-11-20)18-6-2-1-3-7-18;/h1-8,15,22H,9-14,16H2;1H.
What are the key properties of 4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride?
4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride has a molecular weight of 410.78 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)ethoxymethyl]-4-phenylpiperidine;hydrochloride is sourced from PubChem (CID 67015301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).