1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine

C15H22BrClN2 — CID 171305248

IUPAC1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine
SMILESCCC(C)[C@@H](c1ccc(Cl)cc1Br)N1CCNCC1
InChIInChI=1S/C15H22BrClN2/c1-3-11(2)15(19-8-6-18-7-9-19)13-5-4-12(17)10-14(13)16/h4-5,10-11,15,18H,3,6-9H2,1-2H3/t11?,15-/m0/s1
InChIKeyLJJUJRAOPCSUGP-MHTVFEQDSA-N
MW345.71 g/mol
LogP4.09
Rot. Bonds4

About 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine

1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine (PubChem CID 171305248) has the molecular formula C15H22BrClN2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine
PubChem CID171305248
Molecular FormulaC15H22BrClN2
Molecular Weight345.71 g/mol
Exact Mass344.07
IUPAC Name1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine
SMILESCCC(C)[C@@H](c1ccc(Cl)cc1Br)N1CCNCC1
InChIInChI=1S/C15H22BrClN2/c1-3-11(2)15(19-8-6-18-7-9-19)13-5-4-12(17)10-14(13)16/h4-5,10-11,15,18H,3,6-9H2,1-2H3/t11?,15-/m0/s1
InChIKeyLJJUJRAOPCSUGP-MHTVFEQDSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-2-methyl-1-(2,3,5-trichlorophenyl)butyl]piperazine
CID 171304852
1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305239
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305351
1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
CID 171163975
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305297
1-[(1R)-1-(2-bromo-4-fluorophenyl)-2-methylpentyl]piperazine
CID 171168949
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181808
1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171305480
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine (CID 171305248) is 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine is CCC(C)[C@@H](c1ccc(Cl)cc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine?
The InChIKey is LJJUJRAOPCSUGP-MHTVFEQDSA-N. The full InChI is InChI=1S/C15H22BrClN2/c1-3-11(2)15(19-8-6-18-7-9-19)13-5-4-12(17)10-14(13)16/h4-5,10-11,15,18H,3,6-9H2,1-2H3/t11?,15-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine?
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine has a molecular weight of 345.71 g/mol, XLogP of 4.09, 4 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-chlorophenyl)-2-methylbutyl]piperazine is sourced from PubChem (CID 171305248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).