(2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine

C12H17BrN2O — CID 142683631

IUPAC(2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine
SMILESCOc1cc(N2CCNC[C@@H]2C)ccc1Br
InChIInChI=1S/C12H17BrN2O/c1-9-8-14-5-6-15(9)10-3-4-11(13)12(7-10)16-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyOQIVCPVXSFOBSN-VIFPVBQESA-N
MW285.19 g/mol
LogP2.26
Rot. Bonds2

About (2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine

(2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine (PubChem CID 142683631) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is (2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine
PubChem CID142683631
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name(2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine
SMILESCOc1cc(N2CCNC[C@@H]2C)ccc1Br
InChIInChI=1S/C12H17BrN2O/c1-9-8-14-5-6-15(9)10-3-4-11(13)12(7-10)16-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyOQIVCPVXSFOBSN-VIFPVBQESA-N
XLogP2.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine?
The IUPAC name of (2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine (CID 142683631) is (2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine.
What is the SMILES notation for (2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine?
The canonical SMILES for (2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine is COc1cc(N2CCNC[C@@H]2C)ccc1Br.
What is the InChIKey of (2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine?
The InChIKey is OQIVCPVXSFOBSN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-9-8-14-5-6-15(9)10-3-4-11(13)12(7-10)16-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine?
(2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine has a molecular weight of 285.19 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine is sourced from PubChem (CID 142683631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).