1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine

C10H11BrIN5 — CID 114261284

IUPAC1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1nnnn1-c1cc(Br)ccc1I
InChIInChI=1S/C10H11BrIN5/c1-6(13-2)10-14-15-16-17(10)9-5-7(11)3-4-8(9)12/h3-6,13H,1-2H3
InChIKeyDCUFBVMSCLQWBX-UHFFFAOYSA-N
MW408.04 g/mol
LogP2.31
Rot. Bonds3

About 1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine

1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine (PubChem CID 114261284) has the molecular formula C10H11BrIN5 and a molecular weight of 408.04 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine
PubChem CID114261284
Molecular FormulaC10H11BrIN5
Molecular Weight408.04 g/mol
Exact Mass406.92
IUPAC Name1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1nnnn1-c1cc(Br)ccc1I
InChIInChI=1S/C10H11BrIN5/c1-6(13-2)10-14-15-16-17(10)9-5-7(11)3-4-8(9)12/h3-6,13H,1-2H3
InChIKeyDCUFBVMSCLQWBX-UHFFFAOYSA-N
XLogP2.31
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.04
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine?
The IUPAC name of 1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine (CID 114261284) is 1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine is CNC(C)c1nnnn1-c1cc(Br)ccc1I.
What is the InChIKey of 1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine?
The InChIKey is DCUFBVMSCLQWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrIN5/c1-6(13-2)10-14-15-16-17(10)9-5-7(11)3-4-8(9)12/h3-6,13H,1-2H3.
What are the key properties of 1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine?
1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine has a molecular weight of 408.04 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 114261284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).