2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline

C16H18BrN3 — CID 105263584

IUPAC2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline
SMILESNNC(CC1Cc2ccccc21)c1cc(Br)ccc1N
InChIInChI=1S/C16H18BrN3/c17-12-5-6-15(18)14(9-12)16(20-19)8-11-7-10-3-1-2-4-13(10)11/h1-6,9,11,16,20H,7-8,18-19H2
InChIKeyMDIWARFJYXHNFE-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.27
Rot. Bonds4

About 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline

2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline (PubChem CID 105263584) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline.

Molecular Properties

Compound Name2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline
PubChem CID105263584
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline
SMILESNNC(CC1Cc2ccccc21)c1cc(Br)ccc1N
InChIInChI=1S/C16H18BrN3/c17-12-5-6-15(18)14(9-12)16(20-19)8-11-7-10-3-1-2-4-13(10)11/h1-6,9,11,16,20H,7-8,18-19H2
InChIKeyMDIWARFJYXHNFE-UHFFFAOYSA-N
XLogP3.27
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dibromophenyl)ethyl]hydrazine
CID 107979238
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-5-fluorophenyl)ethyl]hydrazine
CID 105238729
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dimethylphenyl)ethyl]hydrazine
CID 105319301
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]hydrazine
CID 114022357
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)ethyl]hydrazine
CID 105319368
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine
CID 107946236
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromothiophen-2-yl)ethyl]hydrazine
CID 105319376
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-pyrimidin-2-ylethyl]hydrazine
CID 105203771
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dichlorophenyl)ethyl]hydrazine
CID 105257179
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dibromophenyl)ethanol
CID 107978498
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylfuran-2-yl)ethyl]hydrazine
CID 105319371
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-pyrazolo[1,5-a]pyridin-3-ylethyl]hydrazine
CID 103129783

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline?
The IUPAC name of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline (CID 105263584) is 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline.
What is the SMILES notation for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline?
The canonical SMILES for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline is NNC(CC1Cc2ccccc21)c1cc(Br)ccc1N.
What is the InChIKey of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline?
The InChIKey is MDIWARFJYXHNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-12-5-6-15(18)14(9-12)16(20-19)8-11-7-10-3-1-2-4-13(10)11/h1-6,9,11,16,20H,7-8,18-19H2.
What are the key properties of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline?
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline has a molecular weight of 332.25 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline is sourced from PubChem (CID 105263584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).