1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid

C17H23BrClNO5 — CID 2922560

IUPAC1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid
SMILESCc1cc(Cl)c(OCCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrClNO.C2H2O4/c1-12-10-13(16)15(14(17)11-12)19-9-5-8-18-6-3-2-4-7-18;3-1(4)2(5)6/h10-11H,2-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyZWPFIJVVMSPWGL-UHFFFAOYSA-N
MW436.73 g/mol
LogP3.82
Rot. Bonds5

About 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid

1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid (PubChem CID 2922560) has the molecular formula C17H23BrClNO5 and a molecular weight of 436.73 g/mol. Its IUPAC name is 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid
PubChem CID2922560
Molecular FormulaC17H23BrClNO5
Molecular Weight436.73 g/mol
Exact Mass435.04
IUPAC Name1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid
SMILESCc1cc(Cl)c(OCCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrClNO.C2H2O4/c1-12-10-13(16)15(14(17)11-12)19-9-5-8-18-6-3-2-4-7-18;3-1(4)2(5)6/h10-11H,2-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyZWPFIJVVMSPWGL-UHFFFAOYSA-N
XLogP3.82
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid?
The IUPAC name of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid (CID 2922560) is 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid?
The canonical SMILES for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid is Cc1cc(Cl)c(OCCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid?
The InChIKey is ZWPFIJVVMSPWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO.C2H2O4/c1-12-10-13(16)15(14(17)11-12)19-9-5-8-18-6-3-2-4-7-18;3-1(4)2(5)6/h10-11H,2-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid?
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid has a molecular weight of 436.73 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperidine;oxalic acid is sourced from PubChem (CID 2922560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).