2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline

C13H18BrN5 — CID 62117490

IUPAC2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline
SMILESCCCC(CC)n1nnnc1-c1ccc(Br)c(N)c1
InChIInChI=1S/C13H18BrN5/c1-3-5-10(4-2)19-13(16-17-18-19)9-6-7-11(14)12(15)8-9/h6-8,10H,3-5,15H2,1-2H3
InChIKeyMWEFKQPZQUYMNM-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.44
Rot. Bonds5

About 2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline

2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline (PubChem CID 62117490) has the molecular formula C13H18BrN5 and a molecular weight of 324.23 g/mol. Its IUPAC name is 2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline
PubChem CID62117490
Molecular FormulaC13H18BrN5
Molecular Weight324.23 g/mol
Exact Mass323.07
IUPAC Name2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline
SMILESCCCC(CC)n1nnnc1-c1ccc(Br)c(N)c1
InChIInChI=1S/C13H18BrN5/c1-3-5-10(4-2)19-13(16-17-18-19)9-6-7-11(14)12(15)8-9/h6-8,10H,3-5,15H2,1-2H3
InChIKeyMWEFKQPZQUYMNM-UHFFFAOYSA-N
XLogP3.44
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline 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-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline?
The IUPAC name of 2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline (CID 62117490) is 2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline.
What is the SMILES notation for 2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline?
The canonical SMILES for 2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline is CCCC(CC)n1nnnc1-c1ccc(Br)c(N)c1.
What is the InChIKey of 2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline?
The InChIKey is MWEFKQPZQUYMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5/c1-3-5-10(4-2)19-13(16-17-18-19)9-6-7-11(14)12(15)8-9/h6-8,10H,3-5,15H2,1-2H3.
What are the key properties of 2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline?
2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline has a molecular weight of 324.23 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline is sourced from PubChem (CID 62117490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).