4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine

C16H33BrN2 — CID 65005724

IUPAC4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine
SMILESCCCC(CBr)(CCC)CN1CCN(C)C(CC)C1
InChIInChI=1S/C16H33BrN2/c1-5-8-16(13-17,9-6-2)14-19-11-10-18(4)15(7-3)12-19/h15H,5-14H2,1-4H3
InChIKeyHKQRKEIQGRJNPT-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.99
Rot. Bonds8

About 4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine

4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine (PubChem CID 65005724) has the molecular formula C16H33BrN2 and a molecular weight of 333.36 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine
PubChem CID65005724
Molecular FormulaC16H33BrN2
Molecular Weight333.36 g/mol
Exact Mass332.18
IUPAC Name4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine
SMILESCCCC(CBr)(CCC)CN1CCN(C)C(CC)C1
InChIInChI=1S/C16H33BrN2/c1-5-8-16(13-17,9-6-2)14-19-11-10-18(4)15(7-3)12-19/h15H,5-14H2,1-4H3
InChIKeyHKQRKEIQGRJNPT-UHFFFAOYSA-N
XLogP3.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine 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-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine?
The IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine (CID 65005724) is 4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine.
What is the SMILES notation for 4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine?
The canonical SMILES for 4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine is CCCC(CBr)(CCC)CN1CCN(C)C(CC)C1.
What is the InChIKey of 4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine?
The InChIKey is HKQRKEIQGRJNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33BrN2/c1-5-8-16(13-17,9-6-2)14-19-11-10-18(4)15(7-3)12-19/h15H,5-14H2,1-4H3.
What are the key properties of 4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine?
4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine has a molecular weight of 333.36 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine is sourced from PubChem (CID 65005724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).