2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine

C13H20BrN3 — CID 115230159

IUPAC2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine
SMILESBrc1cccc(CCNCN2CCNCC2)c1
InChIInChI=1S/C13H20BrN3/c14-13-3-1-2-12(10-13)4-5-16-11-17-8-6-15-7-9-17/h1-3,10,15-16H,4-9,11H2
InChIKeyGRKWXCQOQRVHLI-UHFFFAOYSA-N
MW298.23 g/mol
LogP1.44
Rot. Bonds5

About 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine

2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine (PubChem CID 115230159) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine
PubChem CID115230159
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine
SMILESBrc1cccc(CCNCN2CCNCC2)c1
InChIInChI=1S/C13H20BrN3/c14-13-3-1-2-12(10-13)4-5-16-11-17-8-6-15-7-9-17/h1-3,10,15-16H,4-9,11H2
InChIKeyGRKWXCQOQRVHLI-UHFFFAOYSA-N
XLogP1.44
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine 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 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine?
The IUPAC name of 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine (CID 115230159) is 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine is Brc1cccc(CCNCN2CCNCC2)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine?
The InChIKey is GRKWXCQOQRVHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c14-13-3-1-2-12(10-13)4-5-16-11-17-8-6-15-7-9-17/h1-3,10,15-16H,4-9,11H2.
What are the key properties of 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine?
2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine has a molecular weight of 298.23 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine is sourced from PubChem (CID 115230159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).