1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine

C16H23Cl3N2 — CID 171310469

IUPAC1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine
SMILESCC(C)CC[C@@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C16H23Cl3N2/c1-11(2)3-4-15(21-7-5-20-6-8-21)13-9-12(17)10-14(18)16(13)19/h9-11,15,20H,3-8H2,1-2H3/t15-/m0/s1
InChIKeyOGQJLRYSMISAEA-HNNXBMFYSA-N
MW349.73 g/mol
LogP5.03
Rot. Bonds5

About 1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine

1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine (PubChem CID 171310469) has the molecular formula C16H23Cl3N2 and a molecular weight of 349.73 g/mol. Its IUPAC name is 1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine
PubChem CID171310469
Molecular FormulaC16H23Cl3N2
Molecular Weight349.73 g/mol
Exact Mass348.09
IUPAC Name1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine
SMILESCC(C)CC[C@@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C16H23Cl3N2/c1-11(2)3-4-15(21-7-5-20-6-8-21)13-9-12(17)10-14(18)16(13)19/h9-11,15,20H,3-8H2,1-2H3/t15-/m0/s1
InChIKeyOGQJLRYSMISAEA-HNNXBMFYSA-N
XLogP5.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.73
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride
CID 171189293
1-[(1R)-1-(2,3,5-trichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171308316
1-[(1S)-1-(2,3,5-trichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309614
1-[(1R)-2-fluoro-1-(2,3,5-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182779
1-[(1R)-1-(2,3-dichlorophenyl)-4-methylpentyl]piperazine
CID 171310901
1-[(1R)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171295322
1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171282702
1-[(1S)-1-(2-chlorophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310400
1-[(1R)-1-(2-chlorophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311166
1-[(1R)-2-methyl-1-(2,3,5-trichlorophenyl)butyl]piperazine
CID 171304852
1-[(1S)-1-(5-bromo-2-chlorophenyl)-4-methylpentyl]piperazine
CID 171310107
1-[(1R)-1-(3-chloro-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310903

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine?
The IUPAC name of 1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine (CID 171310469) is 1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine.
What is the SMILES notation for 1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine?
The canonical SMILES for 1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine is CC(C)CC[C@@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine?
The InChIKey is OGQJLRYSMISAEA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23Cl3N2/c1-11(2)3-4-15(21-7-5-20-6-8-21)13-9-12(17)10-14(18)16(13)19/h9-11,15,20H,3-8H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine?
1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine has a molecular weight of 349.73 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine is sourced from PubChem (CID 171310469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).