2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline

C13H18BrN5 — CID 104829750

IUPAC2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
SMILESCC(n1nnnc1-c1ccc(Br)c(N)c1)C(C)(C)C
InChIInChI=1S/C13H18BrN5/c1-8(13(2,3)4)19-12(16-17-18-19)9-5-6-10(14)11(15)7-9/h5-8H,15H2,1-4H3
InChIKeyVFGQQNDTAKMGMP-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.29
Rot. Bonds2

About 2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline

2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline (PubChem CID 104829750) has the molecular formula C13H18BrN5 and a molecular weight of 324.23 g/mol. Its IUPAC name is 2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
PubChem CID104829750
Molecular FormulaC13H18BrN5
Molecular Weight324.23 g/mol
Exact Mass323.07
IUPAC Name2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
SMILESCC(n1nnnc1-c1ccc(Br)c(N)c1)C(C)(C)C
InChIInChI=1S/C13H18BrN5/c1-8(13(2,3)4)19-12(16-17-18-19)9-5-6-10(14)11(15)7-9/h5-8H,15H2,1-4H3
InChIKeyVFGQQNDTAKMGMP-UHFFFAOYSA-N
XLogP3.29
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.29
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-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline (CID 104829750) is 2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline is CC(n1nnnc1-c1ccc(Br)c(N)c1)C(C)(C)C.
What is the InChIKey of 2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is VFGQQNDTAKMGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5/c1-8(13(2,3)4)19-12(16-17-18-19)9-5-6-10(14)11(15)7-9/h5-8H,15H2,1-4H3.
What are the key properties of 2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 324.23 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 104829750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).