methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate

C14H19BrN2O2 — CID 84607907

IUPACmethyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1CNCCN1c1ccc(Br)c(C)c1
InChIInChI=1S/C14H19BrN2O2/c1-10-7-11(3-4-13(10)15)17-6-5-16-9-12(17)8-14(18)19-2/h3-4,7,12,16H,5-6,8-9H2,1-2H3
InChIKeyPNOUTIHYEURIJA-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.10
Rot. Bonds3

About methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate

methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate (PubChem CID 84607907) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate
PubChem CID84607907
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Namemethyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1CNCCN1c1ccc(Br)c(C)c1
InChIInChI=1S/C14H19BrN2O2/c1-10-7-11(3-4-13(10)15)17-6-5-16-9-12(17)8-14(18)19-2/h3-4,7,12,16H,5-6,8-9H2,1-2H3
InChIKeyPNOUTIHYEURIJA-UHFFFAOYSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate (CID 84607907) is methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate is COC(=O)CC1CNCCN1c1ccc(Br)c(C)c1.
What is the InChIKey of methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate?
The InChIKey is PNOUTIHYEURIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-7-11(3-4-13(10)15)17-6-5-16-9-12(17)8-14(18)19-2/h3-4,7,12,16H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate?
methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate has a molecular weight of 327.22 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate is sourced from PubChem (CID 84607907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).