1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid

C17H24BrNO5 — CID 2935375

IUPAC1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid
SMILESCc1cc(Br)ccc1OCCN1CCCC(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H22BrNO.C2H2O4/c1-12-4-3-7-17(11-12)8-9-18-15-6-5-14(16)10-13(15)2;3-1(4)2(5)6/h5-6,10,12H,3-4,7-9,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJUQHCDJHHOUVLM-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.02
Rot. Bonds4

About 1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid

1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid (PubChem CID 2935375) has the molecular formula C17H24BrNO5 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid
PubChem CID2935375
Molecular FormulaC17H24BrNO5
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Name1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid
SMILESCc1cc(Br)ccc1OCCN1CCCC(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H22BrNO.C2H2O4/c1-12-4-3-7-17(11-12)8-9-18-15-6-5-14(16)10-13(15)2;3-1(4)2(5)6/h5-6,10,12H,3-4,7-9,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJUQHCDJHHOUVLM-UHFFFAOYSA-N
XLogP3.02
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
CID 2935988
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
CID 2299722
3-methyl-1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidine;oxalic acid
CID 2934743
(2R,6S)-4-[2-(4-bromo-2-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888409
(2R,6R)-4-[2-(4-bromo-2-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888410
(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184296
4-[2-(4-bromo-2-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 2936182
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
(3R)-3-methyl-1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
CID 893227
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid (CID 2935375) is 1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid is Cc1cc(Br)ccc1OCCN1CCCC(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid?
The InChIKey is JUQHCDJHHOUVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO.C2H2O4/c1-12-4-3-7-17(11-12)8-9-18-15-6-5-14(16)10-13(15)2;3-1(4)2(5)6/h5-6,10,12H,3-4,7-9,11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid?
1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid has a molecular weight of 402.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid is sourced from PubChem (CID 2935375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).