2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline

C15H14BrN5 — CID 107638706

IUPAC2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline
SMILESCc1cccc(-c2nnnn2-c2cccc(Br)c2C)c1N
InChIInChI=1S/C15H14BrN5/c1-9-5-3-6-11(14(9)17)15-18-19-20-21(15)13-8-4-7-12(16)10(13)2/h3-8H,17H2,1-2H3
InChIKeyVELXRFBFKFALOQ-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.29
Rot. Bonds2

About 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline

2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline (PubChem CID 107638706) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline.

Molecular Properties

Compound Name2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline
PubChem CID107638706
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline
SMILESCc1cccc(-c2nnnn2-c2cccc(Br)c2C)c1N
InChIInChI=1S/C15H14BrN5/c1-9-5-3-6-11(14(9)17)15-18-19-20-21(15)13-8-4-7-12(16)10(13)2/h3-8H,17H2,1-2H3
InChIKeyVELXRFBFKFALOQ-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-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107638672
2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107638653
2-bromo-5-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61378530
2-chloro-6-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
CID 107603020
4-methyl-3-[1-(2-methylphenyl)tetrazol-5-yl]aniline
CID 61376415
3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351813
2-methyl-6-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline
CID 113485909
2-bromo-5-[1-(2-methylphenyl)tetrazol-5-yl]aniline
CID 61376028
2-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352421
4-bromo-3-[1-(2-chloro-6-methylphenyl)tetrazol-5-yl]aniline
CID 66253355
2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline
CID 115547888
4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline
CID 103481274

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline?
The IUPAC name of 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline (CID 107638706) is 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline.
What is the SMILES notation for 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline?
The canonical SMILES for 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline is Cc1cccc(-c2nnnn2-c2cccc(Br)c2C)c1N.
What is the InChIKey of 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline?
The InChIKey is VELXRFBFKFALOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5/c1-9-5-3-6-11(14(9)17)15-18-19-20-21(15)13-8-4-7-12(16)10(13)2/h3-8H,17H2,1-2H3.
What are the key properties of 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline?
2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-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 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline is sourced from PubChem (CID 107638706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).