1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride

C17H29BrCl2N2O — CID 171310148

IUPAC1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
SMILESCOc1ccc(Br)c([C@H](CCC(C)C)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H27BrN2O.2ClH/c1-13(2)4-7-17(20-10-8-19-9-11-20)15-12-14(21-3)5-6-16(15)18;;/h5-6,12-13,17,19H,4,7-11H2,1-3H3;2*1H/t17-;;/m0../s1
InChIKeyDYXQJSJUXVVHKT-RMRYJAPISA-N
MW428.24 g/mol
LogP4.68
Rot. Bonds6

About 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride

1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride (PubChem CID 171310148) has the molecular formula C17H29BrCl2N2O and a molecular weight of 428.24 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
PubChem CID171310148
Molecular FormulaC17H29BrCl2N2O
Molecular Weight428.24 g/mol
Exact Mass426.08
IUPAC Name1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
SMILESCOc1ccc(Br)c([C@H](CCC(C)C)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H27BrN2O.2ClH/c1-13(2)4-7-17(20-10-8-19-9-11-20)15-12-14(21-3)5-6-16(15)18;;/h5-6,12-13,17,19H,4,7-11H2,1-3H3;2*1H/t17-;;/m0../s1
InChIKeyDYXQJSJUXVVHKT-RMRYJAPISA-N
XLogP4.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(2-bromo-5-methoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169936
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303651
1-[(1S)-1-(2,5-dimethoxyphenyl)-4-methylpentyl]piperazine
CID 171309939
(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183036
1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine
CID 171277514
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
1-[(1R)-1-(2-bromo-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171290106
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311002
1-[(1S)-1-(4-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171309970
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305297
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311001
1-[(1S)-1-(2-bromophenyl)-4-methylpentyl]piperazine
CID 171309839

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride (CID 171310148) is 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride is COc1ccc(Br)c([C@H](CCC(C)C)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride?
The InChIKey is DYXQJSJUXVVHKT-RMRYJAPISA-N. The full InChI is InChI=1S/C17H27BrN2O.2ClH/c1-13(2)4-7-17(20-10-8-19-9-11-20)15-12-14(21-3)5-6-16(15)18;;/h5-6,12-13,17,19H,4,7-11H2,1-3H3;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride has a molecular weight of 428.24 g/mol, XLogP of 4.68, 6 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)-4-methylpentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171310148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).