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

C15H21BrN2O2 — CID 81100689

IUPACmethyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-12-4-3-5-13(10-12)18-8-6-17(7-9-18)11-14(16)15(19)20-2/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyHTIZHCCLOZMNFK-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.05
Rot. Bonds4

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

methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate (PubChem CID 81100689) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate
PubChem CID81100689
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Namemethyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-12-4-3-5-13(10-12)18-8-6-17(7-9-18)11-14(16)15(19)20-2/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyHTIZHCCLOZMNFK-UHFFFAOYSA-N
XLogP2.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate
CID 81091395
(2R)-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 94183925
1-(2,2-diethoxyethyl)-4-(3-methylphenyl)piperazine
CID 63618670
(1R)-1-(4-methoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanol
CID 95104720
N-ethyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-2-amine
CID 55135742
1-[4-(3-methylphenyl)piperazin-1-yl]pentan-2-ol
CID 62044767
1-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 63933549
3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanehydrazide
CID 103229457
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
4-methyl-5-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-amine
CID 104681774
3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 103224480
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate (CID 81100689) is methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate is COC(=O)C(Br)CN1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate?
The InChIKey is HTIZHCCLOZMNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-12-4-3-5-13(10-12)18-8-6-17(7-9-18)11-14(16)15(19)20-2/h3-5,10,14H,6-9,11H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate?
methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate has a molecular weight of 341.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 81100689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).