4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline

C14H11Br2N5 — CID 61469848

IUPAC4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1cc(-c2nnnn2-c2cc(Br)ccc2Br)ccc1N
InChIInChI=1S/C14H11Br2N5/c1-8-6-9(2-5-12(8)17)14-18-19-20-21(14)13-7-10(15)3-4-11(13)16/h2-7H,17H2,1H3
InChIKeyIKEFFGWYVNGMAS-UHFFFAOYSA-N
MW409.09 g/mol
LogP3.74
Rot. Bonds2

About 4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline

4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline (PubChem CID 61469848) has the molecular formula C14H11Br2N5 and a molecular weight of 409.09 g/mol. Its IUPAC name is 4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline
PubChem CID61469848
Molecular FormulaC14H11Br2N5
Molecular Weight409.09 g/mol
Exact Mass406.94
IUPAC Name4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1cc(-c2nnnn2-c2cc(Br)ccc2Br)ccc1N
InChIInChI=1S/C14H11Br2N5/c1-8-6-9(2-5-12(8)17)14-18-19-20-21(14)13-7-10(15)3-4-11(13)16/h2-7H,17H2,1H3
InChIKeyIKEFFGWYVNGMAS-UHFFFAOYSA-N
XLogP3.74
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.09
LogP ≤ 53.74
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 4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline (CID 61469848) is 4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline is Cc1cc(-c2nnnn2-c2cc(Br)ccc2Br)ccc1N.
What is the InChIKey of 4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is IKEFFGWYVNGMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2N5/c1-8-6-9(2-5-12(8)17)14-18-19-20-21(14)13-7-10(15)3-4-11(13)16/h2-7H,17H2,1H3.
What are the key properties of 4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline?
4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline has a molecular weight of 409.09 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 61469848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).