1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine

C16H22BrN3 — CID 105002601

IUPAC1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
SMILESCCn1nc(C)cc1CC(NC)c1cc(C)ccc1Br
InChIInChI=1S/C16H22BrN3/c1-5-20-13(9-12(3)19-20)10-16(18-4)14-8-11(2)6-7-15(14)17/h6-9,16,18H,5,10H2,1-4H3
InChIKeyUSKOHJVVSRTTFX-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.79
Rot. Bonds5

About 1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine

1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine (PubChem CID 105002601) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
PubChem CID105002601
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
SMILESCCn1nc(C)cc1CC(NC)c1cc(C)ccc1Br
InChIInChI=1S/C16H22BrN3/c1-5-20-13(9-12(3)19-20)10-16(18-4)14-8-11(2)6-7-15(14)17/h6-9,16,18H,5,10H2,1-4H3
InChIKeyUSKOHJVVSRTTFX-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-methylphenyl)-N-ethyl-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002651
1-(2-bromo-4-methylphenyl)-N-ethyl-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002645
1-(2-bromo-4-methylphenyl)-2-(1,3-diethylpyrazol-5-yl)-N-methylethanamine
CID 105001613
1-(2,5-dibromophenyl)-N-ethyl-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002758
1-(2-bromo-5-fluorophenyl)-N-ethyl-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002683
1-(3-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 105002588
2-(1,3-diethylpyrazol-5-yl)-1-(2,4-dimethylphenyl)-N-methylethanamine
CID 105001550
1-(2,4-dimethylphenyl)-N-ethyl-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002816
1-(2,6-dimethyl-4-pyridinyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 107503544
1-(5-bromo-4-methylthiophen-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 105002532
1-(2,5-dibromophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002899
2-(2-ethyl-5-methylpyrazol-3-yl)-N-methyl-1-(2,4,5-trimethylfuran-3-yl)ethanamine
CID 105002740

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine (CID 105002601) is 1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine is CCn1nc(C)cc1CC(NC)c1cc(C)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine?
The InChIKey is USKOHJVVSRTTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-5-20-13(9-12(3)19-20)10-16(18-4)14-8-11(2)6-7-15(14)17/h6-9,16,18H,5,10H2,1-4H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine?
1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine has a molecular weight of 336.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine is sourced from PubChem (CID 105002601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).