2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline

C12H16BrN5 — CID 61354055

IUPAC2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline
SMILESCCCC(C)n1nnnc1-c1ccc(Br)c(N)c1
InChIInChI=1S/C12H16BrN5/c1-3-4-8(2)18-12(15-16-17-18)9-5-6-10(13)11(14)7-9/h5-8H,3-4,14H2,1-2H3
InChIKeyZDCZZHZAFLJROG-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.05
Rot. Bonds4

About 2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline

2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline (PubChem CID 61354055) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline
PubChem CID61354055
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline
SMILESCCCC(C)n1nnnc1-c1ccc(Br)c(N)c1
InChIInChI=1S/C12H16BrN5/c1-3-4-8(2)18-12(15-16-17-18)9-5-6-10(13)11(14)7-9/h5-8H,3-4,14H2,1-2H3
InChIKeyZDCZZHZAFLJROG-UHFFFAOYSA-N
XLogP3.05
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline?
The IUPAC name of 2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline (CID 61354055) is 2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline.
What is the SMILES notation for 2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline?
The canonical SMILES for 2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline is CCCC(C)n1nnnc1-c1ccc(Br)c(N)c1.
What is the InChIKey of 2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline?
The InChIKey is ZDCZZHZAFLJROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-3-4-8(2)18-12(15-16-17-18)9-5-6-10(13)11(14)7-9/h5-8H,3-4,14H2,1-2H3.
What are the key properties of 2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline?
2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline has a molecular weight of 310.20 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline is sourced from PubChem (CID 61354055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).