(3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride

C12H17BrCl2N2 — CID 68961411

IUPAC(3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride
SMILESC[C@@H]1CN(c2ccc(Cl)c(Br)c2)C[C@H](C)N1.Cl
InChIInChI=1S/C12H16BrClN2.ClH/c1-8-6-16(7-9(2)15-8)10-3-4-12(14)11(13)5-10;/h3-5,8-9,15H,6-7H2,1-2H3;1H/t8-,9+;
InChIKeyPWAPJIMDKGRPLU-UFIFRZAQSA-N
MW340.09 g/mol
LogP3.71
Rot. Bonds1

About (3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride

(3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride (PubChem CID 68961411) has the molecular formula C12H17BrCl2N2 and a molecular weight of 340.09 g/mol. Its IUPAC name is (3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name(3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride
PubChem CID68961411
Molecular FormulaC12H17BrCl2N2
Molecular Weight340.09 g/mol
Exact Mass338.00
IUPAC Name(3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride
SMILESC[C@@H]1CN(c2ccc(Cl)c(Br)c2)C[C@H](C)N1.Cl
InChIInChI=1S/C12H16BrClN2.ClH/c1-8-6-16(7-9(2)15-8)10-3-4-12(14)11(13)5-10;/h3-5,8-9,15H,6-7H2,1-2H3;1H/t8-,9+;
InChIKeyPWAPJIMDKGRPLU-UFIFRZAQSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.09
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride?
The IUPAC name of (3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride (CID 68961411) is (3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride.
What is the SMILES notation for (3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride?
The canonical SMILES for (3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride is C[C@@H]1CN(c2ccc(Cl)c(Br)c2)C[C@H](C)N1.Cl.
What is the InChIKey of (3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride?
The InChIKey is PWAPJIMDKGRPLU-UFIFRZAQSA-N. The full InChI is InChI=1S/C12H16BrClN2.ClH/c1-8-6-16(7-9(2)15-8)10-3-4-12(14)11(13)5-10;/h3-5,8-9,15H,6-7H2,1-2H3;1H/t8-,9+;.
What are the key properties of (3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride?
(3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride has a molecular weight of 340.09 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 68961411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).