1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine

C14H19BrClNO — CID 114067853

IUPAC1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine
SMILESCOCC1CCN(c2c(Cl)cccc2CBr)CC1
InChIInChI=1S/C14H19BrClNO/c1-18-10-11-5-7-17(8-6-11)14-12(9-15)3-2-4-13(14)16/h2-4,11H,5-10H2,1H3
InChIKeyZQPBPFVDYJYKCG-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.10
Rot. Bonds4

About 1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine

1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine (PubChem CID 114067853) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine
PubChem CID114067853
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine
SMILESCOCC1CCN(c2c(Cl)cccc2CBr)CC1
InChIInChI=1S/C14H19BrClNO/c1-18-10-11-5-7-17(8-6-11)14-12(9-15)3-2-4-13(14)16/h2-4,11H,5-10H2,1H3
InChIKeyZQPBPFVDYJYKCG-UHFFFAOYSA-N
XLogP4.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.10
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 1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine?
The IUPAC name of 1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine (CID 114067853) is 1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine.
What is the SMILES notation for 1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine?
The canonical SMILES for 1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine is COCC1CCN(c2c(Cl)cccc2CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine?
The InChIKey is ZQPBPFVDYJYKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-18-10-11-5-7-17(8-6-11)14-12(9-15)3-2-4-13(14)16/h2-4,11H,5-10H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine?
1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine has a molecular weight of 332.67 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-6-chlorophenyl]-4-(methoxymethyl)piperidine is sourced from PubChem (CID 114067853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).