1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid

C17H25BrN2O5 — CID 2884952

IUPAC1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(CCCCOc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23BrN2O.C2H2O4/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15;3-1(4)2(5)6/h4-7H,2-3,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyGVTIETJUIGHXRZ-UHFFFAOYSA-N
MW417.30 g/mol
LogP2.01
Rot. Bonds6

About 1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid

1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid (PubChem CID 2884952) has the molecular formula C17H25BrN2O5 and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid
PubChem CID2884952
Molecular FormulaC17H25BrN2O5
Molecular Weight417.30 g/mol
Exact Mass416.09
IUPAC Name1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(CCCCOc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23BrN2O.C2H2O4/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15;3-1(4)2(5)6/h4-7H,2-3,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyGVTIETJUIGHXRZ-UHFFFAOYSA-N
XLogP2.01
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-Bromophenoxy)ethyl]morpholine oxalate
CID 2847188
[2-(3-Bromophenoxy)ethyl]dimethylamine oxalate
CID 2935427
4-[5-(4-Bromophenoxy)pentyl]morpholine;oxalic acid
CID 16187884
4-[5-(2-Bromophenoxy)pentyl]morpholine
CID 16188843
2-(Piperidin-1-YL)ethyl 2-(4-bromophenoxy)acetate hydrochloride
CID 23724247
1-[3-(2-Bromophenoxy)propyl]pyrrolidine oxalate
CID 2843797
1-[4-(2-Bromo-4-methylphenoxy)butyl]-4-methylpiperidine oxalate
CID 2888508
1-{4-[3-(4-Bromo-phenoxy)-2-hydroxy-propyl]-piperazin-1-yl}-ethanone
CID 2899203
1-[4-(3-Bromophenoxy)butyl]piperidine oxalate
CID 2922788
1-[4-(2-Bromo-4-methylphenoxy)butyl]piperidine oxalate
CID 2922843
[4-(3-Bromophenoxy)butyl]isopropylamine oxalate
CID 2923383
CID 2923620
CID 2923620

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid (CID 2884952) is 1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid is CN1CCN(CCCCOc2ccc(Br)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid?
The InChIKey is GVTIETJUIGHXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O.C2H2O4/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15;3-1(4)2(5)6/h4-7H,2-3,8-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid?
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid has a molecular weight of 417.30 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 2884952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).