1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride

C16H26Cl4N2 — CID 171309076

IUPAC1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cccc(Cl)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24Cl2N2.2ClH/c1-2-3-4-8-15(20-11-9-19-10-12-20)13-6-5-7-14(17)16(13)18;;/h5-7,15,19H,2-4,8-12H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyDTCZDILIXBWXIY-CKUXDGONSA-N
MW388.21 g/mol
LogP5.36
Rot. Bonds6

About 1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride

1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride (PubChem CID 171309076) has the molecular formula C16H26Cl4N2 and a molecular weight of 388.21 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride
PubChem CID171309076
Molecular FormulaC16H26Cl4N2
Molecular Weight388.21 g/mol
Exact Mass386.09
IUPAC Name1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cccc(Cl)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24Cl2N2.2ClH/c1-2-3-4-8-15(20-11-9-19-10-12-20)13-6-5-7-14(17)16(13)18;;/h5-7,15,19H,2-4,8-12H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyDTCZDILIXBWXIY-CKUXDGONSA-N
XLogP5.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.21
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171309330
1-[(1R)-1-(2,3-dichlorophenyl)-4-methylpentyl]piperazine
CID 171310901
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)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171309408
1-[(1R)-1-(2,3-dichlorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171277286
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171171554
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride (CID 171309076) is 1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1cccc(Cl)c1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride?
The InChIKey is DTCZDILIXBWXIY-CKUXDGONSA-N. The full InChI is InChI=1S/C16H24Cl2N2.2ClH/c1-2-3-4-8-15(20-11-9-19-10-12-20)13-6-5-7-14(17)16(13)18;;/h5-7,15,19H,2-4,8-12H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride has a molecular weight of 388.21 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).