1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine

C16H25BrN2 — CID 171308887

IUPAC1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
SMILESCCCC[C@@H](c1ccc(C)cc1Br)N1CCNCC1
InChIInChI=1S/C16H25BrN2/c1-3-4-5-16(19-10-8-18-9-11-19)14-7-6-13(2)12-15(14)17/h6-7,12,16,18H,3-5,8-11H2,1-2H3/t16-/m0/s1
InChIKeyXLZQNODXGQXPGY-INIZCTEOSA-N
MW325.29 g/mol
LogP3.89
Rot. Bonds5

About 1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine

1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine (PubChem CID 171308887) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
PubChem CID171308887
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
SMILESCCCC[C@@H](c1ccc(C)cc1Br)N1CCNCC1
InChIInChI=1S/C16H25BrN2/c1-3-4-5-16(19-10-8-18-9-11-19)14-7-6-13(2)12-15(14)17/h6-7,12,16,18H,3-5,8-11H2,1-2H3/t16-/m0/s1
InChIKeyXLZQNODXGQXPGY-INIZCTEOSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
CID 171169042
(3R)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189101
(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189509
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
1-[(1S)-1-(2-fluoro-5-methylphenyl)pentyl]piperazine;hydrochloride
CID 171164078
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211
1-[(1R)-1-(2,5-dibromophenyl)pentyl]piperazine
CID 171308409
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485
1-[(1S)-1-(2-bromo-5-fluorophenyl)pentyl]piperazine
CID 171163752
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine (CID 171308887) is 1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine is CCCC[C@@H](c1ccc(C)cc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine?
The InChIKey is XLZQNODXGQXPGY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-3-4-5-16(19-10-8-18-9-11-19)14-7-6-13(2)12-15(14)17/h6-7,12,16,18H,3-5,8-11H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine?
1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine has a molecular weight of 325.29 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine is sourced from PubChem (CID 171308887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).