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

C14H19BrN2O — CID 82264457

IUPAC1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one
SMILESCc1cc(C(=O)CCN2CCNCC2)ccc1Br
InChIInChI=1S/C14H19BrN2O/c1-11-10-12(2-3-13(11)15)14(18)4-7-17-8-5-16-6-9-17/h2-3,10,16H,4-9H2,1H3
InChIKeyKIQJSBVRQONZQQ-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.24
Rot. Bonds4

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

1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one (PubChem CID 82264457) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one
PubChem CID82264457
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one
SMILESCc1cc(C(=O)CCN2CCNCC2)ccc1Br
InChIInChI=1S/C14H19BrN2O/c1-11-10-12(2-3-13(11)15)14(18)4-7-17-8-5-16-6-9-17/h2-3,10,16H,4-9H2,1H3
InChIKeyKIQJSBVRQONZQQ-UHFFFAOYSA-N
XLogP2.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
CID 93213561
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821
1-(1,2-dimethylbenzimidazol-5-yl)-3-piperazin-1-ylpropan-1-one
CID 94724130
1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
CID 96667810
5-(3-piperazin-1-ylpropanoyl)-1,3-dihydrobenzimidazol-2-one
CID 96680051
1-(3-amino-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064899
1-[2-(4-bromo-3-methylphenyl)ethyl]piperazine
CID 82264462
1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one
CID 82264459
3-bromo-4-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 81471524
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-piperazin-1-ylpropan-1-one
CID 82136459
1-(3-amino-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064900

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one (CID 82264457) is 1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one is Cc1cc(C(=O)CCN2CCNCC2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one?
The InChIKey is KIQJSBVRQONZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-11-10-12(2-3-13(11)15)14(18)4-7-17-8-5-16-6-9-17/h2-3,10,16H,4-9H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one?
1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one has a molecular weight of 311.22 g/mol, XLogP of 2.24, 4 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)-3-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82264457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).