1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride

C16H27BrCl2N2 — CID 171310660

IUPAC1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@H](c1cccc(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2.2ClH/c1-13(2)6-7-16(19-10-8-18-9-11-19)14-4-3-5-15(17)12-14;;/h3-5,12-13,16,18H,6-11H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyJIRATDIIGANZFK-GGMCWBHBSA-N
MW398.22 g/mol
LogP4.68
Rot. Bonds5

About 1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride

1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride (PubChem CID 171310660) has the molecular formula C16H27BrCl2N2 and a molecular weight of 398.22 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride
PubChem CID171310660
Molecular FormulaC16H27BrCl2N2
Molecular Weight398.22 g/mol
Exact Mass396.07
IUPAC Name1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@H](c1cccc(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2.2ClH/c1-13(2)6-7-16(19-10-8-18-9-11-19)14-4-3-5-15(17)12-14;;/h3-5,12-13,16,18H,6-11H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyJIRATDIIGANZFK-GGMCWBHBSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-4-methyl-1-(3-phenylphenyl)pentyl]piperazine;dihydrochloride
CID 171310494
1-[(1R)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285967
1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273339
2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309928
1-[(1R)-1-(4-fluoro-3-methylphenyl)-4-methylpentyl]piperazine
CID 171310881
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
1-[(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine
CID 171310343
1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882
2,6-dibromo-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310693
1-[(1S)-1-(5-bromo-2-chlorophenyl)-4-methylpentyl]piperazine
CID 171310107
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310798
1-[(1R)-1-(6-bromo-3-pyridinyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310842

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride (CID 171310660) is 1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride is CC(C)CC[C@H](c1cccc(Br)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride?
The InChIKey is JIRATDIIGANZFK-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H25BrN2.2ClH/c1-13(2)6-7-16(19-10-8-18-9-11-19)14-4-3-5-15(17)12-14;;/h3-5,12-13,16,18H,6-11H2,1-2H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride?
1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride has a molecular weight of 398.22 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171310660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).