(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

C13H17BrN2O — CID 81427506

IUPAC(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCN[C@H](C)C2)c1
InChIInChI=1S/C13H17BrN2O/c1-9-3-4-12(14)11(7-9)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyASIXQBIYROTZRS-SNVBAGLBSA-N
MW297.20 g/mol
LogP2.19
Rot. Bonds1

About (2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 81427506) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID81427506
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCN[C@H](C)C2)c1
InChIInChI=1S/C13H17BrN2O/c1-9-3-4-12(14)11(7-9)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyASIXQBIYROTZRS-SNVBAGLBSA-N
XLogP2.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426729
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420
(2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426724
(2-hydroxy-4-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426616
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
(2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 81111440
(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 172914000
(2-bromo-5-methylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932969
7-(2-bromo-5-methylbenzoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 81003001
(4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427467
(2,5-dibromothiophen-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 103806970
(4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591085

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (CID 81427506) is (2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is Cc1ccc(Br)c(C(=O)N2CCN[C@H](C)C2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is ASIXQBIYROTZRS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9-3-4-12(14)11(7-9)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of (2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 297.20 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 81427506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).