(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone

C12H15BrN2O — CID 81469486

IUPAC(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C12H15BrN2O/c1-9-2-3-10(8-11(9)13)12(16)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
InChIKeyWJBUWEKXXYTJCG-UHFFFAOYSA-N
MW283.17 g/mol
LogP1.80
Rot. Bonds1

About (3-bromo-4-methylphenyl)-piperazin-1-ylmethanone

(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone (PubChem CID 81469486) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone
PubChem CID81469486
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C12H15BrN2O/c1-9-2-3-10(8-11(9)13)12(16)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
InChIKeyWJBUWEKXXYTJCG-UHFFFAOYSA-N
XLogP1.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79458140
6-azaspiro[2.5]octan-6-yl-(3-bromo-4-methylphenyl)methanone
CID 167530654
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 79466924
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
(3-bromo-4-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563275
(3-bromo-4-methylphenyl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 166355375
3-bromo-N,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454891
1-(3-bromo-4-methylbenzoyl)imidazolidin-2-one
CID 81472101
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-piperazin-1-ylmethanone?
The IUPAC name of (3-bromo-4-methylphenyl)-piperazin-1-ylmethanone (CID 81469486) is (3-bromo-4-methylphenyl)-piperazin-1-ylmethanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-piperazin-1-ylmethanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-piperazin-1-ylmethanone is Cc1ccc(C(=O)N2CCNCC2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-piperazin-1-ylmethanone?
The InChIKey is WJBUWEKXXYTJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-9-2-3-10(8-11(9)13)12(16)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-piperazin-1-ylmethanone?
(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone has a molecular weight of 283.17 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 81469486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).