3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one

C14H19BrN2O — CID 82095106

IUPAC3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
SMILESCC(Cc1ccc(Br)cc1)C(=O)N1CCNCC1
InChIInChI=1S/C14H19BrN2O/c1-11(10-12-2-4-13(15)5-3-12)14(18)17-8-6-16-7-9-17/h2-5,11,16H,6-10H2,1H3
InChIKeyKHQYYXRHIKCLBJ-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.06
Rot. Bonds3

About 3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one

3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one (PubChem CID 82095106) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
PubChem CID82095106
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
SMILESCC(Cc1ccc(Br)cc1)C(=O)N1CCNCC1
InChIInChI=1S/C14H19BrN2O/c1-11(10-12-2-4-13(15)5-3-12)14(18)17-8-6-16-7-9-17/h2-5,11,16H,6-10H2,1H3
InChIKeyKHQYYXRHIKCLBJ-UHFFFAOYSA-N
XLogP2.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-piperazin-1-yl-3-thiophen-3-ylpropan-1-one
CID 82511106
2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119403732
2-hydroxy-3-(4-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82086871
1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one
CID 82086571
2-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylethanone
CID 82132922
1-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110817436
2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120994474
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2,3-diphenyl-1-piperazin-1-ylpropan-1-one
CID 57105688
2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
CID 119418410
(2S)-3-methoxy-2-methyl-1-piperazin-1-ylpropan-1-one
CID 96682051
3-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylpropan-1-one
CID 95477399

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one (CID 82095106) is 3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one is CC(Cc1ccc(Br)cc1)C(=O)N1CCNCC1.
What is the InChIKey of 3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one?
The InChIKey is KHQYYXRHIKCLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-11(10-12-2-4-13(15)5-3-12)14(18)17-8-6-16-7-9-17/h2-5,11,16H,6-10H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one?
3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one has a molecular weight of 311.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82095106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).