3-[2-(azocan-1-yl)ethoxy]benzoic acid

C16H23NO3 — CID 43532593

IUPAC3-[2-(azocan-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCCCCCC2)c1
InChIInChI=1S/C16H23NO3/c18-16(19)14-7-6-8-15(13-14)20-12-11-17-9-4-2-1-3-5-10-17/h6-8,13H,1-5,9-12H2,(H,18,19)
InChIKeyRONFZHFWXVUJEH-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.03
Rot. Bonds5

About 3-[2-(azocan-1-yl)ethoxy]benzoic acid

3-[2-(azocan-1-yl)ethoxy]benzoic acid (PubChem CID 43532593) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-(azocan-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(azocan-1-yl)ethoxy]benzoic acid
PubChem CID43532593
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[2-(azocan-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCCCCCC2)c1
InChIInChI=1S/C16H23NO3/c18-16(19)14-7-6-8-15(13-14)20-12-11-17-9-4-2-1-3-5-10-17/h6-8,13H,1-5,9-12H2,(H,18,19)
InChIKeyRONFZHFWXVUJEH-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
CID 2944187
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 66085716
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 136550595
(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20986724
3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid
CID 132566962
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azocan-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(azocan-1-yl)ethoxy]benzoic acid (CID 43532593) is 3-[2-(azocan-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(azocan-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(azocan-1-yl)ethoxy]benzoic acid is O=C(O)c1cccc(OCCN2CCCCCCC2)c1.
What is the InChIKey of 3-[2-(azocan-1-yl)ethoxy]benzoic acid?
The InChIKey is RONFZHFWXVUJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-16(19)14-7-6-8-15(13-14)20-12-11-17-9-4-2-1-3-5-10-17/h6-8,13H,1-5,9-12H2,(H,18,19).
What are the key properties of 3-[2-(azocan-1-yl)ethoxy]benzoic acid?
3-[2-(azocan-1-yl)ethoxy]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azocan-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 43532593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).