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

C16H23BrN2O2 — CID 81091395

IUPACmethyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C16H23BrN2O2/c1-12-5-4-6-15(13(12)2)19-9-7-18(8-10-19)11-14(17)16(20)21-3/h4-6,14H,7-11H2,1-3H3
InChIKeyIKOHDVXZDMHZEP-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.36
Rot. Bonds4

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

methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate (PubChem CID 81091395) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate
PubChem CID81091395
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Namemethyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C16H23BrN2O2/c1-12-5-4-6-15(13(12)2)19-9-7-18(8-10-19)11-14(17)16(20)21-3/h4-6,14H,7-11H2,1-3H3
InChIKeyIKOHDVXZDMHZEP-UHFFFAOYSA-N
XLogP2.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.36
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-(3-methylphenyl)piperazin-1-yl]propanoate
CID 81100689
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
1-amino-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 43245851
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropan-2-amine
CID 55135743
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8582991
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 46557377
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine
CID 104681822
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8582985
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate (CID 81091395) is methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate is COC(=O)C(Br)CN1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate?
The InChIKey is IKOHDVXZDMHZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12-5-4-6-15(13(12)2)19-9-7-18(8-10-19)11-14(17)16(20)21-3/h4-6,14H,7-11H2,1-3H3.
What are the key properties of methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate?
methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate has a molecular weight of 355.28 g/mol, XLogP of 2.36, 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-(2,3-dimethylphenyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 81091395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).