5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline

C15H14BrN5 — CID 61377583

IUPAC5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline
SMILESCc1ccc(-c2nnnn2Cc2ccc(Br)cc2)cc1N
InChIInChI=1S/C15H14BrN5/c1-10-2-5-12(8-14(10)17)15-18-19-20-21(15)9-11-3-6-13(16)7-4-11/h2-8H,9,17H2,1H3
InChIKeyIZRNIERLDGSXLH-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.04
Rot. Bonds3

About 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline

5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline (PubChem CID 61377583) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline
PubChem CID61377583
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline
SMILESCc1ccc(-c2nnnn2Cc2ccc(Br)cc2)cc1N
InChIInChI=1S/C15H14BrN5/c1-10-2-5-12(8-14(10)17)15-18-19-20-21(15)9-11-3-6-13(16)7-4-11/h2-8H,9,17H2,1H3
InChIKeyIZRNIERLDGSXLH-UHFFFAOYSA-N
XLogP3.04
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.04
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 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline (CID 61377583) is 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline is Cc1ccc(-c2nnnn2Cc2ccc(Br)cc2)cc1N.
What is the InChIKey of 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline?
The InChIKey is IZRNIERLDGSXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5/c1-10-2-5-12(8-14(10)17)15-18-19-20-21(15)9-11-3-6-13(16)7-4-11/h2-8H,9,17H2,1H3.
What are the key properties of 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline?
5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline has a molecular weight of 344.22 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 61377583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).