1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid

C18H26BrNO5 — CID 2922843

IUPAC1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
SMILESCc1ccc(OCCCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H24BrNO.C2H2O4/c1-14-7-8-16(15(17)13-14)19-12-6-5-11-18-9-3-2-4-10-18;3-1(4)2(5)6/h7-8,13H,2-6,9-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyTXLHLPUWQCCVGR-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.56
Rot. Bonds6

About 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid

1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid (PubChem CID 2922843) has the molecular formula C18H26BrNO5 and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
PubChem CID2922843
Molecular FormulaC18H26BrNO5
Molecular Weight416.31 g/mol
Exact Mass415.10
IUPAC Name1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
SMILESCc1ccc(OCCCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H24BrNO.C2H2O4/c1-14-7-8-16(15(17)13-14)19-12-6-5-11-18-9-3-2-4-10-18;3-1(4)2(5)6/h7-8,13H,2-6,9-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyTXLHLPUWQCCVGR-UHFFFAOYSA-N
XLogP3.56
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.56
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-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
CID 16614087
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
CID 2976608
1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
CID 2923768
1-[3-(4-bromo-2-chlorophenoxy)propyl]piperidine;oxalic acid
CID 2924033
1-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]pyrrolidine;oxalic acid
CID 2924381
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine
CID 2263098
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
CID 2923122
N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
CID 2923994

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid?
The IUPAC name of 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid (CID 2922843) is 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid?
The canonical SMILES for 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid is Cc1ccc(OCCCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid?
The InChIKey is TXLHLPUWQCCVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO.C2H2O4/c1-14-7-8-16(15(17)13-14)19-12-6-5-11-18-9-3-2-4-10-18;3-1(4)2(5)6/h7-8,13H,2-6,9-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid?
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid has a molecular weight of 416.31 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid is sourced from PubChem (CID 2922843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).