1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid

C17H25BrN2O5 — CID 2961128

IUPAC1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid
SMILESCCN1CCN(CCOc2ccc(Br)cc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23BrN2O.C2H2O4/c1-3-17-6-8-18(9-7-17)10-11-19-15-5-4-14(16)12-13(15)2;3-1(4)2(5)6/h4-5,12H,3,6-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYYNICXAWIQCYDO-UHFFFAOYSA-N
MW417.30 g/mol
LogP1.93
Rot. Bonds5

About 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid

1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid (PubChem CID 2961128) has the molecular formula C17H25BrN2O5 and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid
PubChem CID2961128
Molecular FormulaC17H25BrN2O5
Molecular Weight417.30 g/mol
Exact Mass416.09
IUPAC Name1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid
SMILESCCN1CCN(CCOc2ccc(Br)cc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23BrN2O.C2H2O4/c1-3-17-6-8-18(9-7-17)10-11-19-15-5-4-14(16)12-13(15)2;3-1(4)2(5)6/h4-5,12H,3,6-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYYNICXAWIQCYDO-UHFFFAOYSA-N
XLogP1.93
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid?
The IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid (CID 2961128) is 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid?
The canonical SMILES for 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid is CCN1CCN(CCOc2ccc(Br)cc2C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid?
The InChIKey is YYNICXAWIQCYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O.C2H2O4/c1-3-17-6-8-18(9-7-17)10-11-19-15-5-4-14(16)12-13(15)2;3-1(4)2(5)6/h4-5,12H,3,6-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid?
1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid has a molecular weight of 417.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine;oxalic acid is sourced from PubChem (CID 2961128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).