1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine

C15H28BrN3 — CID 105000232

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine
SMILESCCCCCCC(Cc1c(Br)c(C)nn1C)NCC
InChIInChI=1S/C15H28BrN3/c1-5-7-8-9-10-13(17-6-2)11-14-15(16)12(3)18-19(14)4/h13,17H,5-11H2,1-4H3
InChIKeyALHWSWSLQWYLAH-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.98
Rot. Bonds9

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine (PubChem CID 105000232) has the molecular formula C15H28BrN3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine
PubChem CID105000232
Molecular FormulaC15H28BrN3
Molecular Weight330.31 g/mol
Exact Mass329.15
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine
SMILESCCCCCCC(Cc1c(Br)c(C)nn1C)NCC
InChIInChI=1S/C15H28BrN3/c1-5-7-8-9-10-13(17-6-2)11-14-15(16)12(3)18-19(14)4/h13,17H,5-11H2,1-4H3
InChIKeyALHWSWSLQWYLAH-UHFFFAOYSA-N
XLogP3.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
CID 104998184
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-propylnonan-2-amine
CID 104996645
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105002335
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-ethylpropan-2-amine
CID 103546899
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(4-methylthiadiazol-5-yl)ethanamine
CID 105160957
N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)nonan-2-amine
CID 105124668
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-propoxybutan-2-yl]hydrazine
CID 105317826
N-ethyl-1-(3-ethyl-1-methylpyrazol-5-yl)nonan-2-amine
CID 104999295
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-methylfuran-3-yl)ethanamine
CID 105000428
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylhexan-2-amine
CID 79405447
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N,3-dimethylhexan-2-amine
CID 105000170
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-N-ethyl-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346602

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine (CID 105000232) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine is CCCCCCC(Cc1c(Br)c(C)nn1C)NCC.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine?
The InChIKey is ALHWSWSLQWYLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrN3/c1-5-7-8-9-10-13(17-6-2)11-14-15(16)12(3)18-19(14)4/h13,17H,5-11H2,1-4H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine has a molecular weight of 330.31 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine is sourced from PubChem (CID 105000232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).