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

C16H23ClN2O2 — CID 171309691

IUPAC1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine
SMILESCCCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C16H23ClN2O2/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-15-16(10-13(12)17)21-11-20-15/h9-10,14,18H,2-8,11H2,1H3/t14-/m0/s1
InChIKeyRFSKNTAVFHLPAG-AWEZNQCLSA-N
MW310.83 g/mol
LogP3.21
Rot. Bonds5

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

1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine (PubChem CID 171309691) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine
PubChem CID171309691
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine
SMILESCCCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C16H23ClN2O2/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-15-16(10-13(12)17)21-11-20-15/h9-10,14,18H,2-8,11H2,1H3/t14-/m0/s1
InChIKeyRFSKNTAVFHLPAG-AWEZNQCLSA-N
XLogP3.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine
CID 171309693
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172810
1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexyl]piperazine
CID 171308271
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-[1-(2,4-dichlorophenyl)pentyl]piperazine
CID 5226884
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-(2-chloro-5-fluorophenyl)pentyl]piperazine;hydrochloride
CID 171164586
3-chloro-N,N-dimethyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline
CID 171309527
3-chloro-N,N-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]aniline
CID 171308229

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine?
The IUPAC name of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine (CID 171309691) is 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine is CCCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine?
The InChIKey is RFSKNTAVFHLPAG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-15-16(10-13(12)17)21-11-20-15/h9-10,14,18H,2-8,11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine?
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine has a molecular weight of 310.83 g/mol, XLogP of 3.21, 5 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)pentyl]piperazine is sourced from PubChem (CID 171309691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).