1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid

C17H24BrNO5 — CID 2922788

IUPAC1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid
SMILESBrc1cccc(OCCCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H22BrNO.C2H2O4/c16-14-7-6-8-15(13-14)18-12-5-4-11-17-9-2-1-3-10-17;3-1(4)2(5)6/h6-8,13H,1-5,9-12H2;(H,3,4)(H,5,6)
InChIKeyYXILPOYRCKVKIF-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.25
Rot. Bonds6

About 1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid

1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid (PubChem CID 2922788) has the molecular formula C17H24BrNO5 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid
PubChem CID2922788
Molecular FormulaC17H24BrNO5
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Name1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid
SMILESBrc1cccc(OCCCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H22BrNO.C2H2O4/c16-14-7-6-8-15(13-14)18-12-5-4-11-17-9-2-1-3-10-17;3-1(4)2(5)6/h6-8,13H,1-5,9-12H2;(H,3,4)(H,5,6)
InChIKeyYXILPOYRCKVKIF-UHFFFAOYSA-N
XLogP3.25
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[4-(4-Bromophenoxy)butyl]piperidine
CID 2057710
1-[4-(2-Bromophenoxy)butyl]piperidine
CID 2304735
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
1-[4-(4-Methoxyphenoxy)butyl]-4-methylpiperidine;oxalic acid
CID 24761392
2-(Piperidin-1-YL)ethyl 2-(4-bromophenoxy)acetate hydrochloride
CID 23724247
1-[3-(2-Bromophenoxy)propyl]pyrrolidine oxalate
CID 2843797
1-[4-(4-Bromophenoxy)butyl]-4-methylpiperazine oxalate
CID 2884952
1-[4-(2-Bromo-4-methylphenoxy)butyl]-4-methylpiperidine oxalate
CID 2888508
1-[2-(4-Ethoxyphenoxy)ethyl]piperidine oxalate
CID 2922768

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid?
The IUPAC name of 1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid (CID 2922788) is 1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid?
The canonical SMILES for 1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid is Brc1cccc(OCCCCN2CCCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid?
The InChIKey is YXILPOYRCKVKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO.C2H2O4/c16-14-7-6-8-15(13-14)18-12-5-4-11-17-9-2-1-3-10-17;3-1(4)2(5)6/h6-8,13H,1-5,9-12H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid?
1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid has a molecular weight of 402.29 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenoxy)butyl]piperidine;oxalic acid is sourced from PubChem (CID 2922788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).