2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine

C16H23BrN4O3 — CID 167993320

IUPAC2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOCCn1cc(-c2ccccc2Br)nn1
InChIInChI=1S/C16H23BrN4O3/c17-15-4-2-1-3-14(15)16-13-21(20-19-16)6-8-23-10-12-24-11-9-22-7-5-18/h1-4,13H,5-12,18H2
InChIKeyOBELOCLQLJVMJY-UHFFFAOYSA-N
MW399.29 g/mol
LogP1.72
Rot. Bonds12

About 2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 167993320) has the molecular formula C16H23BrN4O3 and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
PubChem CID167993320
Molecular FormulaC16H23BrN4O3
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC Name2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOCCn1cc(-c2ccccc2Br)nn1
InChIInChI=1S/C16H23BrN4O3/c17-15-4-2-1-3-14(15)16-13-21(20-19-16)6-8-23-10-12-24-11-9-22-7-5-18/h1-4,13H,5-12,18H2
InChIKeyOBELOCLQLJVMJY-UHFFFAOYSA-N
XLogP1.72
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine (CID 167993320) is 2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine is NCCOCCOCCOCCn1cc(-c2ccccc2Br)nn1.
What is the InChIKey of 2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is OBELOCLQLJVMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O3/c17-15-4-2-1-3-14(15)16-13-21(20-19-16)6-8-23-10-12-24-11-9-22-7-5-18/h1-4,13H,5-12,18H2.
What are the key properties of 2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 399.29 g/mol, XLogP of 1.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-(2-bromophenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 167993320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).