1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine

C11H13BrN2 — CID 105281427

IUPAC1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine
SMILESC#CCC(NN)c1ccc(Br)c(C)c1
InChIInChI=1S/C11H13BrN2/c1-3-4-11(14-13)9-5-6-10(12)8(2)7-9/h1,5-7,11,14H,4,13H2,2H3
InChIKeyNHXTTYNEOSLFIZ-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.29
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine

1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine (PubChem CID 105281427) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine
PubChem CID105281427
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine
SMILESC#CCC(NN)c1ccc(Br)c(C)c1
InChIInChI=1S/C11H13BrN2/c1-3-4-11(14-13)9-5-6-10(12)8(2)7-9/h1,5-7,11,14H,4,13H2,2H3
InChIKeyNHXTTYNEOSLFIZ-UHFFFAOYSA-N
XLogP2.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine
CID 114977657
1-(4-bromo-3-methylphenyl)hex-4-ynylhydrazine
CID 105334894
[1-(4-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)ethyl]hydrazine
CID 105413062
1-(4-bromo-3-methylphenyl)ethylhydrazine
CID 53402303
1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977017
1-(5-bromothiophen-3-yl)but-3-ynylhydrazine
CID 105281586
[1-(4-bromo-3-methylphenyl)-2-(3-fluorophenyl)ethyl]hydrazine
CID 105286334
1-(2-bromo-5-methoxyphenyl)but-3-ynylhydrazine
CID 105281554
[1-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)ethyl]hydrazine
CID 105310656
[1-(4-bromo-3-methylphenyl)-2-(3-methoxyphenyl)ethyl]hydrazine
CID 105295298
[1-(4-bromo-3-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]hydrazine
CID 105316087
[1-(4-bromo-3-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]hydrazine
CID 105329446

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine (CID 105281427) is 1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine is C#CCC(NN)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine?
The InChIKey is NHXTTYNEOSLFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-3-4-11(14-13)9-5-6-10(12)8(2)7-9/h1,5-7,11,14H,4,13H2,2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine?
1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine has a molecular weight of 253.14 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine is sourced from PubChem (CID 105281427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).