2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine

C25H34BrNO2 — CID 166067341

IUPAC2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine
SMILESCCCCOc1ccc(OCCCC2(Cc3ccccc3)CCCCN2Br)cc1
InChIInChI=1S/C25H34BrNO2/c1-2-3-19-28-23-12-14-24(15-13-23)29-20-9-17-25(16-7-8-18-27(25)26)21-22-10-5-4-6-11-22/h4-6,10-15H,2-3,7-9,16-21H2,1H3
InChIKeyUDZSHIMGNWNOBY-UHFFFAOYSA-N
MW460.46 g/mol
LogP6.80
Rot. Bonds11

About 2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine

2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine (PubChem CID 166067341) has the molecular formula C25H34BrNO2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine.

Molecular Properties

Compound Name2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine
PubChem CID166067341
Molecular FormulaC25H34BrNO2
Molecular Weight460.46 g/mol
Exact Mass459.18
IUPAC Name2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine
SMILESCCCCOc1ccc(OCCCC2(Cc3ccccc3)CCCCN2Br)cc1
InChIInChI=1S/C25H34BrNO2/c1-2-3-19-28-23-12-14-24(15-13-23)29-20-9-17-25(16-7-8-18-27(25)26)21-22-10-5-4-6-11-22/h4-6,10-15H,2-3,7-9,16-21H2,1H3
InChIKeyUDZSHIMGNWNOBY-UHFFFAOYSA-N
XLogP6.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 90738886
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CID 91256527
2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine
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1,4-dibutoxybenzene;phenol
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CID 139636214
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1-pentoxy-4-phenylbenzene
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acetic acid;butoxybenzene
CID 162338086
1-phenylmethoxy-4-propoxybenzene
CID 10728874
[1-[(4-butoxyphenyl)methylamino]cyclohexyl]methanol
CID 62520257
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine?
The IUPAC name of 2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine (CID 166067341) is 2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine.
What is the SMILES notation for 2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine?
The canonical SMILES for 2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine is CCCCOc1ccc(OCCCC2(Cc3ccccc3)CCCCN2Br)cc1.
What is the InChIKey of 2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine?
The InChIKey is UDZSHIMGNWNOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrNO2/c1-2-3-19-28-23-12-14-24(15-13-23)29-20-9-17-25(16-7-8-18-27(25)26)21-22-10-5-4-6-11-22/h4-6,10-15H,2-3,7-9,16-21H2,1H3.
What are the key properties of 2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine?
2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine has a molecular weight of 460.46 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-bromo-2-[3-(4-butoxyphenoxy)propyl]piperidine is sourced from PubChem (CID 166067341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).