1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine

C15H23BrN2 — CID 107082857

IUPAC1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(c2ccc(CBr)cc2)CC1
InChIInChI=1S/C15H23BrN2/c1-13(2)12-17-7-9-18(10-8-17)15-5-3-14(11-16)4-6-15/h3-6,13H,7-12H2,1-2H3
InChIKeyFYDOWZOFSOFKFR-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.36
Rot. Bonds4

About 1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine

1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine (PubChem CID 107082857) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine
PubChem CID107082857
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(c2ccc(CBr)cc2)CC1
InChIInChI=1S/C15H23BrN2/c1-13(2)12-17-7-9-18(10-8-17)15-5-3-14(11-16)4-6-15/h3-6,13H,7-12H2,1-2H3
InChIKeyFYDOWZOFSOFKFR-UHFFFAOYSA-N
XLogP3.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine (CID 107082857) is 1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine is CC(C)CN1CCN(c2ccc(CBr)cc2)CC1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine?
The InChIKey is FYDOWZOFSOFKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-13(2)12-17-7-9-18(10-8-17)15-5-3-14(11-16)4-6-15/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine?
1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine has a molecular weight of 311.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine is sourced from PubChem (CID 107082857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).