1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one

C14H19BrN2O — CID 82264459

IUPAC1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one
SMILESCc1cc(C(=O)C(C)N2CCNCC2)ccc1Br
InChIInChI=1S/C14H19BrN2O/c1-10-9-12(3-4-13(10)15)14(18)11(2)17-7-5-16-6-8-17/h3-4,9,11,16H,5-8H2,1-2H3
InChIKeyYCYZXQNFLVKJMP-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.23
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one

1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one (PubChem CID 82264459) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one
PubChem CID82264459
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one
SMILESCc1cc(C(=O)C(C)N2CCNCC2)ccc1Br
InChIInChI=1S/C14H19BrN2O/c1-10-9-12(3-4-13(10)15)14(18)11(2)17-7-5-16-6-8-17/h3-4,9,11,16H,5-8H2,1-2H3
InChIKeyYCYZXQNFLVKJMP-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-2-piperazin-1-ylpropan-1-one
CID 83559257
1-naphthalen-2-yl-2-piperazin-1-ylpropan-1-one
CID 116924119
1-(4-hydroxy-3-propan-2-ylphenyl)-2-piperazin-1-ylpropan-1-one
CID 82265840
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
2-piperazin-1-yl-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82267292
1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82264457
1-(4-ethoxy-3-propan-2-ylphenyl)-2-piperazin-1-ylpropan-1-one
CID 82264084
(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone
CID 82553719
1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one
CID 82266176
N-(4-bromo-3-methylphenyl)piperazine-1-carboxamide
CID 82094622
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
1-(2-methyl-4-phenoxyphenyl)-2-piperazin-1-ylpropan-1-one
CID 82264638

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one (CID 82264459) is 1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one is Cc1cc(C(=O)C(C)N2CCNCC2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one?
The InChIKey is YCYZXQNFLVKJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-9-12(3-4-13(10)15)14(18)11(2)17-7-5-16-6-8-17/h3-4,9,11,16H,5-8H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one?
1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one has a molecular weight of 311.22 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82264459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).