1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine

C15H22BrN3O2 — CID 171278297

IUPAC1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1ccc(Br)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C15H22BrN3O2/c1-11(2)9-14(18-7-5-17-6-8-18)12-3-4-13(16)15(10-12)19(20)21/h3-4,10-11,14,17H,5-9H2,1-2H3/t14-/m0/s1
InChIKeyICQBODGHVCHHTC-AWEZNQCLSA-N
MW356.26 g/mol
LogP3.35
Rot. Bonds5

About 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine

1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine (PubChem CID 171278297) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine
PubChem CID171278297
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1ccc(Br)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C15H22BrN3O2/c1-11(2)9-14(18-7-5-17-6-8-18)12-3-4-13(16)15(10-12)19(20)21/h3-4,10-11,14,17H,5-9H2,1-2H3/t14-/m0/s1
InChIKeyICQBODGHVCHHTC-AWEZNQCLSA-N
XLogP3.35
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine 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

1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329
1-[1-(4-bromophenyl)-3-methylbutyl]piperazine
CID 82308912
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171289092
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine
CID 171297043
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
CID 95467094
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354
1-[1-(3,4-difluorophenyl)-3-methylbutyl]piperazine
CID 82305169
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455
(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171183501
1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303761

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine (CID 171278297) is 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine is CC(C)C[C@@H](c1ccc(Br)c([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine?
The InChIKey is ICQBODGHVCHHTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-11(2)9-14(18-7-5-17-6-8-18)12-3-4-13(16)15(10-12)19(20)21/h3-4,10-11,14,17H,5-9H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine?
1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine has a molecular weight of 356.26 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine is sourced from PubChem (CID 171278297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).