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

C13H17BrN2O — CID 82755048

IUPAC(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCNC[C@H]2C)c1
InChIInChI=1S/C13H17BrN2O/c1-9-3-4-12(14)11(7-9)13(17)16-6-5-15-8-10(16)2/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyUBGKNXPATQKSET-SNVBAGLBSA-N
MW297.20 g/mol
LogP2.19
Rot. Bonds1

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

(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone (PubChem CID 82755048) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
PubChem CID82755048
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCNC[C@H]2C)c1
InChIInChI=1S/C13H17BrN2O/c1-9-3-4-12(14)11(7-9)13(17)16-6-5-15-8-10(16)2/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyUBGKNXPATQKSET-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-bromo-5-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756036
(2,5-dimethylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704843
(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472703
(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756335
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 81002713
(2,5-dibromothiophen-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866744
(2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 81111440
(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704738
(4-bromo-2-fluorophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705543
(2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
CID 82251844
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472333

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone (CID 82755048) is (2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone is Cc1ccc(Br)c(C(=O)N2CCNC[C@H]2C)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone?
The InChIKey is UBGKNXPATQKSET-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9-3-4-12(14)11(7-9)13(17)16-6-5-15-8-10(16)2/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of (2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone?
(2-bromo-5-methylphenyl)-[(2R)-2-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)-[(2R)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 82755048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).