2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone

C14H20N2O3 — CID 114764292

IUPAC2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone
SMILESNc1c(O)cccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C14H20N2O3/c15-14-11(17)6-5-7-12(14)19-10-13(18)16-8-3-1-2-4-9-16/h5-7,17H,1-4,8-10,15H2
InChIKeyJPERIJNKMJAOGQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.76
Rot. Bonds3

About 2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone

2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone (PubChem CID 114764292) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone
PubChem CID114764292
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone
SMILESNc1c(O)cccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C14H20N2O3/c15-14-11(17)6-5-7-12(14)19-10-13(18)16-8-3-1-2-4-9-16/h5-7,17H,1-4,8-10,15H2
InChIKeyJPERIJNKMJAOGQ-UHFFFAOYSA-N
XLogP1.76
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 114764422
2-[2-(2-aminoethyl)phenoxy]-1-piperidin-1-ylethanone
CID 54931191
2-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-1-piperidin-1-ylethanone
CID 63090854
2-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-piperidin-1-ylethanone
CID 63090647
3-(2-oxo-2-piperidin-1-ylethoxy)pyridine-2-carboxylic acid
CID 61380056
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
2-amino-3-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 79778699
2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid
CID 107077561
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone (CID 114764292) is 2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone is Nc1c(O)cccc1OCC(=O)N1CCCCCC1.
What is the InChIKey of 2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone?
The InChIKey is JPERIJNKMJAOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c15-14-11(17)6-5-7-12(14)19-10-13(18)16-8-3-1-2-4-9-16/h5-7,17H,1-4,8-10,15H2.
What are the key properties of 2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone?
2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone has a molecular weight of 264.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 114764292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).