1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid

C15H20BrNO5 — CID 2924023

IUPAC1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
SMILESBrc1cccc(OCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H18BrNO.C2H2O4/c14-12-5-4-6-13(11-12)16-10-9-15-7-2-1-3-8-15;3-1(4)2(5)6/h4-6,11H,1-3,7-10H2;(H,3,4)(H,5,6)
InChIKeyGOUARTNNDYETLL-UHFFFAOYSA-N
MW374.23 g/mol
LogP2.47
Rot. Bonds4

About 1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid

1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid (PubChem CID 2924023) has the molecular formula C15H20BrNO5 and a molecular weight of 374.23 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
PubChem CID2924023
Molecular FormulaC15H20BrNO5
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Name1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
SMILESBrc1cccc(OCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H18BrNO.C2H2O4/c14-12-5-4-6-13(11-12)16-10-9-15-7-2-1-3-8-15;3-1(4)2(5)6/h4-6,11H,1-3,7-10H2;(H,3,4)(H,5,6)
InChIKeyGOUARTNNDYETLL-UHFFFAOYSA-N
XLogP2.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 52.47
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-(3-bromophenoxy)butyl]piperidine
CID 2297384
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
2-[4-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-1-yl]ethanol
CID 63309734
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
CID 2944187
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63387700
3-[2-(3-bromophenoxy)ethyl]-3-azaspiro[5.5]undecane
CID 63456840
4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane
CID 54971594
1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
CID 64561789
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid (CID 2924023) is 1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid is Brc1cccc(OCCN2CCCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid?
The InChIKey is GOUARTNNDYETLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO.C2H2O4/c14-12-5-4-6-13(11-12)16-10-9-15-7-2-1-3-8-15;3-1(4)2(5)6/h4-6,11H,1-3,7-10H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid?
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid has a molecular weight of 374.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid is sourced from PubChem (CID 2924023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).