1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine

C17H27ClN2O — CID 171309433

IUPAC1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1ccc(Cl)c(OC)c1)N1CCNCC1
InChIInChI=1S/C17H27ClN2O/c1-3-4-5-6-16(20-11-9-19-10-12-20)14-7-8-15(18)17(13-14)21-2/h7-8,13,16,19H,3-6,9-12H2,1-2H3/t16-/m0/s1
InChIKeyJQJRYEJIYUQFGK-INIZCTEOSA-N
MW310.87 g/mol
LogP3.88
Rot. Bonds7

About 1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine

1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine (PubChem CID 171309433) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine
PubChem CID171309433
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1ccc(Cl)c(OC)c1)N1CCNCC1
InChIInChI=1S/C17H27ClN2O/c1-3-4-5-6-16(20-11-9-19-10-12-20)14-7-8-15(18)17(13-14)21-2/h7-8,13,16,19H,3-6,9-12H2,1-2H3/t16-/m0/s1
InChIKeyJQJRYEJIYUQFGK-INIZCTEOSA-N
XLogP3.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3,4-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171308662
2-methoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308957
1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine
CID 171281094
1-[(1R)-1-(3-chloro-4-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307770
2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308702
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308902
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine
CID 171163686
1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
CID 171309147
1-[(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)hexyl]piperazine
CID 171309655
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171170981
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine;hydrochloride
CID 171163687
1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
CID 3285664

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine (CID 171309433) is 1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine is CCCCC[C@@H](c1ccc(Cl)c(OC)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine?
The InChIKey is JQJRYEJIYUQFGK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-3-4-5-6-16(20-11-9-19-10-12-20)14-7-8-15(18)17(13-14)21-2/h7-8,13,16,19H,3-6,9-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine?
1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine has a molecular weight of 310.87 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine is sourced from PubChem (CID 171309433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).