1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine

C16H31BrN2 — CID 65002529

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(CC2(CBr)CCCCC2)CC1
InChIInChI=1S/C16H31BrN2/c1-3-15(2)19-11-9-18(10-12-19)14-16(13-17)7-5-4-6-8-16/h15H,3-14H2,1-2H3
InChIKeyJMIHFFKIMYEEHA-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.75
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine

1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine (PubChem CID 65002529) has the molecular formula C16H31BrN2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine
PubChem CID65002529
Molecular FormulaC16H31BrN2
Molecular Weight331.34 g/mol
Exact Mass330.17
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(CC2(CBr)CCCCC2)CC1
InChIInChI=1S/C16H31BrN2/c1-3-15(2)19-11-9-18(10-12-19)14-16(13-17)7-5-4-6-8-16/h15H,3-14H2,1-2H3
InChIKeyJMIHFFKIMYEEHA-UHFFFAOYSA-N
XLogP3.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.75
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)cyclohexyl]methyl]-4-butan-2-ylpiperazine?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine (CID 65002529) is 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine is CCC(C)N1CCN(CC2(CBr)CCCCC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine?
The InChIKey is JMIHFFKIMYEEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrN2/c1-3-15(2)19-11-9-18(10-12-19)14-16(13-17)7-5-4-6-8-16/h15H,3-14H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine?
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine has a molecular weight of 331.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-butan-2-ylpiperazine is sourced from PubChem (CID 65002529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).