2-[3-(azepan-1-yl)phenyl]acetic acid

C14H19NO2 — CID 79695336

IUPAC2-[3-(azepan-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(N2CCCCCC2)c1
InChIInChI=1S/C14H19NO2/c16-14(17)11-12-6-5-7-13(10-12)15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2,(H,16,17)
InChIKeyCBETZQPOZNYMTH-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.69
Rot. Bonds3

About 2-[3-(azepan-1-yl)phenyl]acetic acid

2-[3-(azepan-1-yl)phenyl]acetic acid (PubChem CID 79695336) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)phenyl]acetic acid
PubChem CID79695336
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[3-(azepan-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(N2CCCCCC2)c1
InChIInChI=1S/C14H19NO2/c16-14(17)11-12-6-5-7-13(10-12)15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2,(H,16,17)
InChIKeyCBETZQPOZNYMTH-UHFFFAOYSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid
CID 135263323
(3-pyrrolidin-1-ylphenyl)methanol
CID 7162062
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CID 155669790
N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 91394219
2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid
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2-(3-aminophenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 28712283
3-[3-(azepan-1-yl)phenyl]propan-1-amine
CID 28806993
3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid
CID 171878501
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836
1-(3-piperazin-1-ylphenyl)propan-2-one
CID 123427717
2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid
CID 22399354
2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]acetic acid
CID 84785315

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-(azepan-1-yl)phenyl]acetic acid (CID 79695336) is 2-[3-(azepan-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(azepan-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(azepan-1-yl)phenyl]acetic acid is O=C(O)Cc1cccc(N2CCCCCC2)c1.
What is the InChIKey of 2-[3-(azepan-1-yl)phenyl]acetic acid?
The InChIKey is CBETZQPOZNYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c16-14(17)11-12-6-5-7-13(10-12)15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2,(H,16,17).
What are the key properties of 2-[3-(azepan-1-yl)phenyl]acetic acid?
2-[3-(azepan-1-yl)phenyl]acetic acid has a molecular weight of 233.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)phenyl]acetic acid is sourced from PubChem (CID 79695336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).