1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine

C12H16BrN5 — CID 103086418

IUPAC1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1nnnn1-c1c(C)cc(Br)cc1C
InChIInChI=1S/C12H16BrN5/c1-7-5-10(13)6-8(2)11(7)18-12(9(3)14-4)15-16-17-18/h5-6,9,14H,1-4H3
InChIKeyWQOURQRAAZXNSQ-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.32
Rot. Bonds3

About 1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine

1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine (PubChem CID 103086418) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine
PubChem CID103086418
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1nnnn1-c1c(C)cc(Br)cc1C
InChIInChI=1S/C12H16BrN5/c1-7-5-10(13)6-8(2)11(7)18-12(9(3)14-4)15-16-17-18/h5-6,9,14H,1-4H3
InChIKeyWQOURQRAAZXNSQ-UHFFFAOYSA-N
XLogP2.32
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine?
The IUPAC name of 1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine (CID 103086418) is 1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine is CNC(C)c1nnnn1-c1c(C)cc(Br)cc1C.
What is the InChIKey of 1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine?
The InChIKey is WQOURQRAAZXNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-7-5-10(13)6-8(2)11(7)18-12(9(3)14-4)15-16-17-18/h5-6,9,14H,1-4H3.
What are the key properties of 1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine?
1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine has a molecular weight of 310.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 103086418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).