4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine

C16H31BrN2 — CID 65007329

IUPAC4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine
SMILESCN1CCN(CC2(CBr)CCCCCC2)CC1(C)C
InChIInChI=1S/C16H31BrN2/c1-15(2)13-19(11-10-18(15)3)14-16(12-17)8-6-4-5-7-9-16/h4-14H2,1-3H3
InChIKeyCRSDDEDZZGLEEP-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.75
Rot. Bonds3

About 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine

4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine (PubChem CID 65007329) has the molecular formula C16H31BrN2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine
PubChem CID65007329
Molecular FormulaC16H31BrN2
Molecular Weight331.34 g/mol
Exact Mass330.17
IUPAC Name4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine
SMILESCN1CCN(CC2(CBr)CCCCCC2)CC1(C)C
InChIInChI=1S/C16H31BrN2/c1-15(2)13-19(11-10-18(15)3)14-16(12-17)8-6-4-5-7-9-16/h4-14H2,1-3H3
InChIKeyCRSDDEDZZGLEEP-UHFFFAOYSA-N
XLogP3.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

Analyze 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine?
The IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine (CID 65007329) is 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine.
What is the SMILES notation for 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine?
The canonical SMILES for 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine is CN1CCN(CC2(CBr)CCCCCC2)CC1(C)C.
What is the InChIKey of 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine?
The InChIKey is CRSDDEDZZGLEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrN2/c1-15(2)13-19(11-10-18(15)3)14-16(12-17)8-6-4-5-7-9-16/h4-14H2,1-3H3.
What are the key properties of 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine?
4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine has a molecular weight of 331.34 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2,2-trimethylpiperazine is sourced from PubChem (CID 65007329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).