4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine

C14H20BrClN2 — CID 107083539

IUPAC4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine
SMILESCCC1CN(c2cccc(Cl)c2CBr)CCN1C
InChIInChI=1S/C14H20BrClN2/c1-3-11-10-18(8-7-17(11)2)14-6-4-5-13(16)12(14)9-15/h4-6,11H,3,7-10H2,1-2H3
InChIKeyMRPNATVQRHHQOC-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.77
Rot. Bonds3

About 4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine

4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine (PubChem CID 107083539) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine
PubChem CID107083539
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine
SMILESCCC1CN(c2cccc(Cl)c2CBr)CCN1C
InChIInChI=1S/C14H20BrClN2/c1-3-11-10-18(8-7-17(11)2)14-6-4-5-13(16)12(14)9-15/h4-6,11H,3,7-10H2,1-2H3
InChIKeyMRPNATVQRHHQOC-UHFFFAOYSA-N
XLogP3.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.77
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-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine?
The IUPAC name of 4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine (CID 107083539) is 4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine.
What is the SMILES notation for 4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine?
The canonical SMILES for 4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine is CCC1CN(c2cccc(Cl)c2CBr)CCN1C.
What is the InChIKey of 4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine?
The InChIKey is MRPNATVQRHHQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c1-3-11-10-18(8-7-17(11)2)14-6-4-5-13(16)12(14)9-15/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine?
4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine has a molecular weight of 331.69 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine is sourced from PubChem (CID 107083539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).