(2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride

C11H16BrClN2O — CID 171193714

IUPAC(2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccc(Br)c([C@H]2CNCCN2)c1.Cl
InChIInChI=1S/C11H15BrN2O.ClH/c1-15-8-2-3-10(12)9(6-8)11-7-13-4-5-14-11;/h2-3,6,11,13-14H,4-5,7H2,1H3;1H/t11-;/m1./s1
InChIKeyKHUXVFPMQNEGAI-RFVHGSKJSA-N
MW307.62 g/mol
LogP2.11
Rot. Bonds2

About (2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride

(2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride (PubChem CID 171193714) has the molecular formula C11H16BrClN2O and a molecular weight of 307.62 g/mol. Its IUPAC name is (2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride
PubChem CID171193714
Molecular FormulaC11H16BrClN2O
Molecular Weight307.62 g/mol
Exact Mass306.01
IUPAC Name(2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccc(Br)c([C@H]2CNCCN2)c1.Cl
InChIInChI=1S/C11H15BrN2O.ClH/c1-15-8-2-3-10(12)9(6-8)11-7-13-4-5-14-11;/h2-3,6,11,13-14H,4-5,7H2,1H3;1H/t11-;/m1./s1
InChIKeyKHUXVFPMQNEGAI-RFVHGSKJSA-N
XLogP2.11
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.62
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of (2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride (CID 171193714) is (2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for (2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for (2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride is COc1ccc(Br)c([C@H]2CNCCN2)c1.Cl.
What is the InChIKey of (2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is KHUXVFPMQNEGAI-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H15BrN2O.ClH/c1-15-8-2-3-10(12)9(6-8)11-7-13-4-5-14-11;/h2-3,6,11,13-14H,4-5,7H2,1H3;1H/t11-;/m1./s1.
What are the key properties of (2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride?
(2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 307.62 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromo-5-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 171193714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).