1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid

C17H24BrNO5 — CID 2934453

IUPAC1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid
SMILESCC1CC(C)CN(CCOc2ccc(Br)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H22BrNO.C2H2O4/c1-12-9-13(2)11-17(10-12)7-8-18-15-5-3-14(16)4-6-15;3-1(4)2(5)6/h3-6,12-13H,7-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWDNVLPUBGJWSHK-UHFFFAOYSA-N
MW402.29 g/mol
LogP2.96
Rot. Bonds4

About 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid

1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid (PubChem CID 2934453) has the molecular formula C17H24BrNO5 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid
PubChem CID2934453
Molecular FormulaC17H24BrNO5
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid
SMILESCC1CC(C)CN(CCOc2ccc(Br)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H22BrNO.C2H2O4/c1-12-9-13(2)11-17(10-12)7-8-18-15-5-3-14(16)4-6-15;3-1(4)2(5)6/h3-6,12-13H,7-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWDNVLPUBGJWSHK-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid (CID 2934453) is 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid is CC1CC(C)CN(CCOc2ccc(Br)cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid?
The InChIKey is WDNVLPUBGJWSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO.C2H2O4/c1-12-9-13(2)11-17(10-12)7-8-18-15-5-3-14(16)4-6-15;3-1(4)2(5)6/h3-6,12-13H,7-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid?
1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid has a molecular weight of 402.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidine;oxalic acid is sourced from PubChem (CID 2934453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).