1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine

C16H24BrNO — CID 2297473

IUPAC1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine
SMILESCc1ccc(OCCCCN2CCCCC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-14-7-8-16(15(17)13-14)19-12-6-5-11-18-9-3-2-4-10-18/h7-8,13H,2-6,9-12H2,1H3
InChIKeyKUSKQSLFNPHSJH-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.40
Rot. Bonds6

About 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine

1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine (PubChem CID 2297473) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine.

Molecular Properties

Compound Name1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine
PubChem CID2297473
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine
SMILESCc1ccc(OCCCCN2CCCCC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-14-7-8-16(15(17)13-14)19-12-6-5-11-18-9-3-2-4-10-18/h7-8,13H,2-6,9-12H2,1H3
InChIKeyKUSKQSLFNPHSJH-UHFFFAOYSA-N
XLogP4.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.40
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-[4-(2-bromo-4-methylphenoxy)butyl]piperidine?
The IUPAC name of 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine (CID 2297473) is 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine.
What is the SMILES notation for 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine?
The canonical SMILES for 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine is Cc1ccc(OCCCCN2CCCCC2)c(Br)c1.
What is the InChIKey of 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine?
The InChIKey is KUSKQSLFNPHSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-14-7-8-16(15(17)13-14)19-12-6-5-11-18-9-3-2-4-10-18/h7-8,13H,2-6,9-12H2,1H3.
What are the key properties of 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine?
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine has a molecular weight of 326.28 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine is sourced from PubChem (CID 2297473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).