1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine

C16H22BrClN2 — CID 107082799

IUPAC1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine
SMILESClc1cccc(N2CCN(C3CCCC3)CC2)c1CBr
InChIInChI=1S/C16H22BrClN2/c17-12-14-15(18)6-3-7-16(14)20-10-8-19(9-11-20)13-4-1-2-5-13/h3,6-7,13H,1-2,4-5,8-12H2
InChIKeyYBKOGPVJEPTXOL-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.30
Rot. Bonds3

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

1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine (PubChem CID 107082799) has the molecular formula C16H22BrClN2 and a molecular weight of 357.72 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine
PubChem CID107082799
Molecular FormulaC16H22BrClN2
Molecular Weight357.72 g/mol
Exact Mass356.07
IUPAC Name1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine
SMILESClc1cccc(N2CCN(C3CCCC3)CC2)c1CBr
InChIInChI=1S/C16H22BrClN2/c17-12-14-15(18)6-3-7-16(14)20-10-8-19(9-11-20)13-4-1-2-5-13/h3,6-7,13H,1-2,4-5,8-12H2
InChIKeyYBKOGPVJEPTXOL-UHFFFAOYSA-N
XLogP4.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.30
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)-3-chlorophenyl]-4-cyclopentylpiperazine?
The IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine (CID 107082799) is 1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine.
What is the SMILES notation for 1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine?
The canonical SMILES for 1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine is Clc1cccc(N2CCN(C3CCCC3)CC2)c1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine?
The InChIKey is YBKOGPVJEPTXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2/c17-12-14-15(18)6-3-7-16(14)20-10-8-19(9-11-20)13-4-1-2-5-13/h3,6-7,13H,1-2,4-5,8-12H2.
What are the key properties of 1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine?
1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine has a molecular weight of 357.72 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine is sourced from PubChem (CID 107082799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).