1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride

C16H26Cl2N2O2 — CID 171284492

IUPAC1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@@H](c1ccc2c(c1)OCO2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O2.2ClH/c1-12(2)9-14(18-7-5-17-6-8-18)13-3-4-15-16(10-13)20-11-19-15;;/h3-4,10,12,14,17H,5-9,11H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyARNGARNBHFOYJD-UTLKBRERSA-N
MW349.30 g/mol
LogP3.25
Rot. Bonds4

About 1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171284492) has the molecular formula C16H26Cl2N2O2 and a molecular weight of 349.30 g/mol. Its IUPAC name is 1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171284492
Molecular FormulaC16H26Cl2N2O2
Molecular Weight349.30 g/mol
Exact Mass348.14
IUPAC Name1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@@H](c1ccc2c(c1)OCO2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O2.2ClH/c1-12(2)9-14(18-7-5-17-6-8-18)13-3-4-15-16(10-13)20-11-19-15;;/h3-4,10,12,14,17H,5-9,11H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyARNGARNBHFOYJD-UTLKBRERSA-N
XLogP3.25
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine
CID 95479287
1-[(1S)-1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171297096
1-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171297110
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentyl]piperazine
CID 171310993
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethyl]piperazine
CID 171297111
1-[(1R)-3-methyl-1-(4-propan-2-ylphenyl)butyl]piperazine;dihydrochloride
CID 171286892
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperazine
CID 28798830
1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
CID 95467094
1-[1-(3,4-difluorophenyl)-3-methylbutyl]piperazine
CID 82305169
1-[1-(4-fluorophenyl)-3-methylbutyl]piperazine
CID 82297595
1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride (CID 171284492) is 1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride is CC(C)C[C@@H](c1ccc2c(c1)OCO2)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is ARNGARNBHFOYJD-UTLKBRERSA-N. The full InChI is InChI=1S/C16H24N2O2.2ClH/c1-12(2)9-14(18-7-5-17-6-8-18)13-3-4-15-16(10-13)20-11-19-15;;/h3-4,10,12,14,17H,5-9,11H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 349.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).