1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride

C16H26Cl2N2O2 — CID 171294856

IUPAC1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@H](c1cccc2c1OCO2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O2.2ClH/c1-16(2,3)15(18-9-7-17-8-10-18)12-5-4-6-13-14(12)20-11-19-13;;/h4-6,15,17H,7-11H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyYYQJWPGIFCZMFE-CKUXDGONSA-N
MW349.30 g/mol
LogP3.25
Rot. Bonds2

About 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride

1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171294856) has the molecular formula C16H26Cl2N2O2 and a molecular weight of 349.30 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171294856
Molecular FormulaC16H26Cl2N2O2
Molecular Weight349.30 g/mol
Exact Mass348.14
IUPAC Name1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@H](c1cccc2c1OCO2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O2.2ClH/c1-16(2,3)15(18-9-7-17-8-10-18)12-5-4-6-13-14(12)20-11-19-13;;/h4-6,15,17H,7-11H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyYYQJWPGIFCZMFE-CKUXDGONSA-N
XLogP3.25
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171282209
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190601
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176183
1-[(1S)-1-(1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171282206
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine
CID 171165631
1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171294832
1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171170112
1-[(1R)-1-(1,3-benzodioxol-4-yl)butyl]piperazine;dihydrochloride
CID 171294850
1-[(1S)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164746
1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
CID 171282218
1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171294844
1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294860

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171294856) is 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride is CC(C)(C)[C@H](c1cccc2c1OCO2)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is YYQJWPGIFCZMFE-CKUXDGONSA-N. The full InChI is InChI=1S/C16H24N2O2.2ClH/c1-16(2,3)15(18-9-7-17-8-10-18)12-5-4-6-13-14(12)20-11-19-13;;/h4-6,15,17H,7-11H2,1-3H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride has a molecular weight of 349.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).