2-[2-(azepan-1-yl)phenoxy]acetic acid

C14H19NO3 — CID 79694156

IUPAC2-[2-(azepan-1-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1N1CCCCCC1
InChIInChI=1S/C14H19NO3/c16-14(17)11-18-13-8-4-3-7-12(13)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-11H2,(H,16,17)
InChIKeyTYYXOHFNCQHZCY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.53
Rot. Bonds4

About 2-[2-(azepan-1-yl)phenoxy]acetic acid

2-[2-(azepan-1-yl)phenoxy]acetic acid (PubChem CID 79694156) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)phenoxy]acetic acid
PubChem CID79694156
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[2-(azepan-1-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1N1CCCCCC1
InChIInChI=1S/C14H19NO3/c16-14(17)11-18-13-8-4-3-7-12(13)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-11H2,(H,16,17)
InChIKeyTYYXOHFNCQHZCY-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-oxopiperidin-1-yl)phenoxy]acetic acid
CID 63746544
2-[2-(3-ethylazetidin-1-yl)phenoxy]acetic acid
CID 79695506
2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid
CID 63746035
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
1-(2-butoxyphenyl)pyrrolidine
CID 154391189
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78782303
2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid
CID 102689371
CID 131854846
CID 131854846
2-(2-benzylphenoxy)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 7492222
2-(2,4-difluorophenoxy)-N-(2-piperidin-1-ylphenyl)acetamide
CID 31887225
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
CID 22399381

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(azepan-1-yl)phenoxy]acetic acid (CID 79694156) is 2-[2-(azepan-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(azepan-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(azepan-1-yl)phenoxy]acetic acid is O=C(O)COc1ccccc1N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)phenoxy]acetic acid?
The InChIKey is TYYXOHFNCQHZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-14(17)11-18-13-8-4-3-7-12(13)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-11H2,(H,16,17).
What are the key properties of 2-[2-(azepan-1-yl)phenoxy]acetic acid?
2-[2-(azepan-1-yl)phenoxy]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 79694156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).