(2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine

C12H17BrN2 — CID 95472777

IUPAC(2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine
SMILESC[C@@H]1CN(c2ccc(Br)cc2)[C@@H](C)CN1
InChIInChI=1S/C12H17BrN2/c1-9-8-15(10(2)7-14-9)12-5-3-11(13)4-6-12/h3-6,9-10,14H,7-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyFIOHEHQMLAPMRP-ZJUUUORDSA-N
MW269.19 g/mol
LogP2.64
Rot. Bonds1

About (2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine

(2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine (PubChem CID 95472777) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is (2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine
PubChem CID95472777
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name(2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine
SMILESC[C@@H]1CN(c2ccc(Br)cc2)[C@@H](C)CN1
InChIInChI=1S/C12H17BrN2/c1-9-8-15(10(2)7-14-9)12-5-3-11(13)4-6-12/h3-6,9-10,14H,7-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyFIOHEHQMLAPMRP-ZJUUUORDSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-2,5-dimethylpiperazine
CID 11572115
(2S,5R)-1-(4-methoxyphenyl)-2,5-dimethylpiperazine
CID 95443898
2,5-dimethyl-1-pyridin-4-ylpiperazine
CID 64983891
2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 11565121
(2S)-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 70804072
1-(4-bromo-3-chlorophenyl)-2,5-dimethylpiperazine
CID 107617341
1-(4-ethoxyphenyl)-2,5-dimethylpiperazine
CID 64951879
1-(3,4-dichlorophenyl)-2,5-dimethylpiperazine
CID 11565136
1-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 171406974
5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile
CID 114894043
N-cyclopropyl-4-(2,5-dimethylpiperazin-1-yl)benzenesulfonamide
CID 64983798
4-(2,5-dimethylpiperazin-1-yl)-N-propan-2-ylbenzenesulfonamide
CID 64983236

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine?
The IUPAC name of (2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine (CID 95472777) is (2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine.
What is the SMILES notation for (2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine?
The canonical SMILES for (2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine is C[C@@H]1CN(c2ccc(Br)cc2)[C@@H](C)CN1.
What is the InChIKey of (2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine?
The InChIKey is FIOHEHQMLAPMRP-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-9-8-15(10(2)7-14-9)12-5-3-11(13)4-6-12/h3-6,9-10,14H,7-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine?
(2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine has a molecular weight of 269.19 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine is sourced from PubChem (CID 95472777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).