1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride

C16H27BrCl2N2O — CID 171305297

IUPAC1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1cc(OC)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2O.2ClH/c1-4-12(2)16(19-9-7-18-8-10-19)14-11-13(20-3)5-6-15(14)17;;/h5-6,11-12,16,18H,4,7-10H2,1-3H3;2*1H/t12?,16-;;/m0../s1
InChIKeyVIBITKAFCGIGEK-JKQXYDNJSA-N
MW414.22 g/mol
LogP4.29
Rot. Bonds5

About 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305297) has the molecular formula C16H27BrCl2N2O and a molecular weight of 414.22 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171305297
Molecular FormulaC16H27BrCl2N2O
Molecular Weight414.22 g/mol
Exact Mass412.07
IUPAC Name1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1cc(OC)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2O.2ClH/c1-4-12(2)16(19-9-7-18-8-10-19)14-11-13(20-3)5-6-15(14)17;;/h5-6,11-12,16,18H,4,7-10H2,1-3H3;2*1H/t12?,16-;;/m0../s1
InChIKeyVIBITKAFCGIGEK-JKQXYDNJSA-N
XLogP4.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(2-bromo-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171290106
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310148
(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183036
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169936
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
1-[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304949
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303651
1-[(1R)-1-(3-methoxyphenyl)-2-methylbutyl]piperazine
CID 171304320
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305433
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304667
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171163196

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171305297) is 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1cc(OC)ccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is VIBITKAFCGIGEK-JKQXYDNJSA-N. The full InChI is InChI=1S/C16H25BrN2O.2ClH/c1-4-12(2)16(19-9-7-18-8-10-19)14-11-13(20-3)5-6-15(14)17;;/h5-6,11-12,16,18H,4,7-10H2,1-3H3;2*1H/t12?,16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 414.22 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).