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

C16H22BrNO5 — CID 16614087

IUPAC1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
SMILESCc1ccc(OCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H20BrNO.C2H2O4/c1-12-5-6-14(13(15)11-12)17-10-9-16-7-3-2-4-8-16;3-1(4)2(5)6/h5-6,11H,2-4,7-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyQEQINBZPTMJLLF-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.78
Rot. Bonds4

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

1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid (PubChem CID 16614087) has the molecular formula C16H22BrNO5 and a molecular weight of 388.26 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
PubChem CID16614087
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
SMILESCc1ccc(OCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H20BrNO.C2H2O4/c1-12-5-6-14(13(15)11-12)17-10-9-16-7-3-2-4-8-16;3-1(4)2(5)6/h5-6,11H,2-4,7-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyQEQINBZPTMJLLF-UHFFFAOYSA-N
XLogP2.78
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
1-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]pyrrolidine;oxalic acid
CID 2924381
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-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2934581
2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride
CID 46736515
(1S)-1-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]ethanol
CID 55190771
(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 78938265
1-[3-(4-bromo-2-chlorophenoxy)propyl]piperidine;oxalic acid
CID 2924033
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid?
The IUPAC name of 1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid (CID 16614087) is 1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid?
The canonical SMILES for 1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid is Cc1ccc(OCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid?
The InChIKey is QEQINBZPTMJLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO.C2H2O4/c1-12-5-6-14(13(15)11-12)17-10-9-16-7-3-2-4-8-16;3-1(4)2(5)6/h5-6,11H,2-4,7-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid?
1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid has a molecular weight of 388.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid is sourced from PubChem (CID 16614087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).