4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine

C14H19BrClNO — CID 82691393

IUPAC4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine
SMILESClc1cccc(CN2CCC(OCCBr)CC2)c1
InChIInChI=1S/C14H19BrClNO/c15-6-9-18-14-4-7-17(8-5-14)11-12-2-1-3-13(16)10-12/h1-3,10,14H,4-9,11H2
InChIKeyAOESTECPZQAGDS-UHFFFAOYSA-N
MW332.67 g/mol
LogP3.72
Rot. Bonds5

About 4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine

4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine (PubChem CID 82691393) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine
PubChem CID82691393
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine
SMILESClc1cccc(CN2CCC(OCCBr)CC2)c1
InChIInChI=1S/C14H19BrClNO/c15-6-9-18-14-4-7-17(8-5-14)11-12-2-1-3-13(16)10-12/h1-3,10,14H,4-9,11H2
InChIKeyAOESTECPZQAGDS-UHFFFAOYSA-N
XLogP3.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine?
The IUPAC name of 4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine (CID 82691393) is 4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine.
What is the SMILES notation for 4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine?
The canonical SMILES for 4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine is Clc1cccc(CN2CCC(OCCBr)CC2)c1.
What is the InChIKey of 4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine?
The InChIKey is AOESTECPZQAGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c15-6-9-18-14-4-7-17(8-5-14)11-12-2-1-3-13(16)10-12/h1-3,10,14H,4-9,11H2.
What are the key properties of 4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine?
4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine has a molecular weight of 332.67 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine is sourced from PubChem (CID 82691393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).