1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine

C17H33BrN2 — CID 65007437

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(CC2(CBr)CCCCCC2)CC1
InChIInChI=1S/C17H33BrN2/c1-16(2)13-19-9-11-20(12-10-19)15-17(14-18)7-5-3-4-6-8-17/h16H,3-15H2,1-2H3
InChIKeyKYOKQXPNGJNAJB-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.00
Rot. Bonds5

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

1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine (PubChem CID 65007437) has the molecular formula C17H33BrN2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine
PubChem CID65007437
Molecular FormulaC17H33BrN2
Molecular Weight345.37 g/mol
Exact Mass344.18
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(CC2(CBr)CCCCCC2)CC1
InChIInChI=1S/C17H33BrN2/c1-16(2)13-19-9-11-20(12-10-19)15-17(14-18)7-5-3-4-6-8-17/h16H,3-15H2,1-2H3
InChIKeyKYOKQXPNGJNAJB-UHFFFAOYSA-N
XLogP4.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.00
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-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine (CID 65007437) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine is CC(C)CN1CCN(CC2(CBr)CCCCCC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine?
The InChIKey is KYOKQXPNGJNAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BrN2/c1-16(2)13-19-9-11-20(12-10-19)15-17(14-18)7-5-3-4-6-8-17/h16H,3-15H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine?
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine has a molecular weight of 345.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(2-methylpropyl)piperazine is sourced from PubChem (CID 65007437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).