1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine

C14H20BrClN2 — CID 114067681

IUPAC1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2c(Cl)cccc2CBr)CC1
InChIInChI=1S/C14H20BrClN2/c1-11(2)17-6-8-18(9-7-17)14-12(10-15)4-3-5-13(14)16/h3-5,11H,6-10H2,1-2H3
InChIKeyXIMXVPIEBGPSMF-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.77
Rot. Bonds3

About 1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine

1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine (PubChem CID 114067681) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine
PubChem CID114067681
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2c(Cl)cccc2CBr)CC1
InChIInChI=1S/C14H20BrClN2/c1-11(2)17-6-8-18(9-7-17)14-12(10-15)4-3-5-13(14)16/h3-5,11H,6-10H2,1-2H3
InChIKeyXIMXVPIEBGPSMF-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 1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine (CID 114067681) is 1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(c2c(Cl)cccc2CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine?
The InChIKey is XIMXVPIEBGPSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c1-11(2)17-6-8-18(9-7-17)14-12(10-15)4-3-5-13(14)16/h3-5,11H,6-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine?
1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine 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 1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 114067681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).