4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline

C15H14BrN5 — CID 107577734

IUPAC4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cc(Br)cc(-n2nnnc2-c2ccc(N)cc2C)c1
InChIInChI=1S/C15H14BrN5/c1-9-5-11(16)8-13(6-9)21-15(18-19-20-21)14-4-3-12(17)7-10(14)2/h3-8H,17H2,1-2H3
InChIKeyLEMDGLXDROOYES-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.29
Rot. Bonds2

About 4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline

4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline (PubChem CID 107577734) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline
PubChem CID107577734
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cc(Br)cc(-n2nnnc2-c2ccc(N)cc2C)c1
InChIInChI=1S/C15H14BrN5/c1-9-5-11(16)8-13(6-9)21-15(18-19-20-21)14-4-3-12(17)7-10(14)2/h3-8H,17H2,1-2H3
InChIKeyLEMDGLXDROOYES-UHFFFAOYSA-N
XLogP3.29
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
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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Related Compounds

3-[1-(3-fluoro-5-methylphenyl)tetrazol-5-yl]-4-methylaniline
CID 79047538
4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61352610
5-[1-(4-bromophenyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706323
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline
CID 61353886
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61352223
4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline
CID 103481274
2,4-dimethyl-5-[1-(4-methylphenyl)tetrazol-5-yl]aniline
CID 102706325
4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline
CID 62812234
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61354046
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline
CID 61376996
4-[1-(4-bromo-3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 107577692
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline
CID 61377193

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline?
The IUPAC name of 4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline (CID 107577734) is 4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline.
What is the SMILES notation for 4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline?
The canonical SMILES for 4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline is Cc1cc(Br)cc(-n2nnnc2-c2ccc(N)cc2C)c1.
What is the InChIKey of 4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline?
The InChIKey is LEMDGLXDROOYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5/c1-9-5-11(16)8-13(6-9)21-15(18-19-20-21)14-4-3-12(17)7-10(14)2/h3-8H,17H2,1-2H3.
What are the key properties of 4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline?
4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline has a molecular weight of 344.22 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 4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline is sourced from PubChem (CID 107577734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).