1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine

C17H25ClN2O2 — CID 171309693

IUPAC1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine
SMILESCCCCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C17H25ClN2O2/c1-2-3-4-5-15(20-8-6-19-7-9-20)13-10-16-17(11-14(13)18)22-12-21-16/h10-11,15,19H,2-9,12H2,1H3/t15-/m0/s1
InChIKeyKOHCJPRZZSZXAZ-HNNXBMFYSA-N
MW324.85 g/mol
LogP3.60
Rot. Bonds6

About 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine

1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine (PubChem CID 171309693) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine
PubChem CID171309693
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine
SMILESCCCCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C17H25ClN2O2/c1-2-3-4-5-15(20-8-6-19-7-9-20)13-10-16-17(11-14(13)18)22-12-21-16/h10-11,15,19H,2-9,12H2,1H3/t15-/m0/s1
InChIKeyKOHCJPRZZSZXAZ-HNNXBMFYSA-N
XLogP3.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]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-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine
CID 171309691
1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexyl]piperazine
CID 171308271
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172810
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride
CID 171283462
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine
CID 171177911
(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171307150
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303148
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172820
1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309040
1-[(1S)-1-(2,3,5-trichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309614
1-[(1R)-1-(2,3,5-trichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171308316
1-[1-(2,4-dichlorophenyl)pentyl]piperazine
CID 5226884

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine?
The IUPAC name of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine (CID 171309693) is 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine is CCCCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine?
The InChIKey is KOHCJPRZZSZXAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-2-3-4-5-15(20-8-6-19-7-9-20)13-10-16-17(11-14(13)18)22-12-21-16/h10-11,15,19H,2-9,12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine?
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine has a molecular weight of 324.85 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine is sourced from PubChem (CID 171309693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).