1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine

C15H14BrN5 — CID 82953540

IUPAC1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1-n1nnc(-c2ccccc2)n1
InChIInChI=1S/C15H14BrN5/c1-10(17)13-8-7-12(16)9-14(13)21-19-15(18-20-21)11-5-3-2-4-6-11/h2-10H,17H2,1H3
InChIKeyJHYXNZPBZLVMHX-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.11
Rot. Bonds3

About 1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine

1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine (PubChem CID 82953540) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine
PubChem CID82953540
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1-n1nnc(-c2ccccc2)n1
InChIInChI=1S/C15H14BrN5/c1-10(17)13-8-7-12(16)9-14(13)21-19-15(18-20-21)11-5-3-2-4-6-11/h2-10H,17H2,1H3
InChIKeyJHYXNZPBZLVMHX-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine (CID 82953540) is 1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine is CC(N)c1ccc(Br)cc1-n1nnc(-c2ccccc2)n1.
What is the InChIKey of 1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine?
The InChIKey is JHYXNZPBZLVMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5/c1-10(17)13-8-7-12(16)9-14(13)21-19-15(18-20-21)11-5-3-2-4-6-11/h2-10H,17H2,1H3.
What are the key properties of 1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine?
1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine has a molecular weight of 344.22 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(5-phenyltetrazol-2-yl)phenyl]ethanamine is sourced from PubChem (CID 82953540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).