1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine

C16H24ClN3O2 — CID 171309205

IUPAC1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1cc([N+](=O)[O-])ccc1Cl)N1CCNCC1
InChIInChI=1S/C16H24ClN3O2/c1-2-3-4-5-16(19-10-8-18-9-11-19)14-12-13(20(21)22)6-7-15(14)17/h6-7,12,16,18H,2-5,8-11H2,1H3/t16-/m0/s1
InChIKeyKDCKGUNCSXARRR-INIZCTEOSA-N
MW325.84 g/mol
LogP3.77
Rot. Bonds7

About 1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine

1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine (PubChem CID 171309205) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine
PubChem CID171309205
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1cc([N+](=O)[O-])ccc1Cl)N1CCNCC1
InChIInChI=1S/C16H24ClN3O2/c1-2-3-4-5-16(19-10-8-18-9-11-19)14-12-13(20(21)22)6-7-15(14)17/h6-7,12,16,18H,2-5,8-11H2,1H3/t16-/m0/s1
InChIKeyKDCKGUNCSXARRR-INIZCTEOSA-N
XLogP3.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306863
1-[(1S)-1-(5-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171309157
1-[(1R)-1-(2-chloro-5-nitrophenyl)-2-cyclopropylethyl]piperazine
CID 171291282
1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309040
1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171291291
1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302783
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
CID 171290746
1-[(1R)-1-(4-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171307863
1-[(1S)-1-(2-chloro-5-fluorophenyl)pentyl]piperazine;hydrochloride
CID 171164586
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171290747
1-[(1S)-1-(5-bromo-2-chlorophenyl)pentyl]piperazine
CID 171309037
1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309176

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine (CID 171309205) is 1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine is CCCCC[C@@H](c1cc([N+](=O)[O-])ccc1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine?
The InChIKey is KDCKGUNCSXARRR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-2-3-4-5-16(19-10-8-18-9-11-19)14-12-13(20(21)22)6-7-15(14)17/h6-7,12,16,18H,2-5,8-11H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine?
1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine has a molecular weight of 325.84 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine is sourced from PubChem (CID 171309205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).