phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate

C13H17BrN2O2 — CID 146272538

IUPACphenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate
SMILESCN1CCN(CC(=O)Oc2ccccc2)CC1Br
InChIInChI=1S/C13H17BrN2O2/c1-15-7-8-16(9-12(15)14)10-13(17)18-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyOXCNTGILYCSBRZ-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.56
Rot. Bonds3

About phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate

phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate (PubChem CID 146272538) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Namephenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate
PubChem CID146272538
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Namephenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate
SMILESCN1CCN(CC(=O)Oc2ccccc2)CC1Br
InChIInChI=1S/C13H17BrN2O2/c1-15-7-8-16(9-12(15)14)10-13(17)18-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyOXCNTGILYCSBRZ-UHFFFAOYSA-N
XLogP1.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate
CID 58136138
phenyl 2-[4-(2-phenoxyethyl)piperazin-1-yl]acetate
CID 59382148
(4-ethoxyphenyl) 2-[(3R)-3-hydroxypyrrolidin-1-yl]acetate
CID 66291413
phenyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8765517
(4-ethoxyphenyl) 2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetate
CID 62372596
phenyl propanoate
CID 161258381
phenyl 2-(2-oxo-1-pyridinyl)acetate
CID 3716691
(4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate
CID 79410220
phenyl 3-morpholin-4-ylpropanoate
CID 12036172
phenyl 1-methylpyrrolidine-2-carboxylate
CID 57101862
CID 161494205
CID 161494205
2-(4-methyl-3-phenylpiperazin-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 171387000

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate?
The IUPAC name of phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate (CID 146272538) is phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate?
The canonical SMILES for phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate is CN1CCN(CC(=O)Oc2ccccc2)CC1Br.
What is the InChIKey of phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate?
The InChIKey is OXCNTGILYCSBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-15-7-8-16(9-12(15)14)10-13(17)18-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate?
phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate has a molecular weight of 313.19 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 146272538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).