2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone

C15H22N2O3 — CID 62110109

IUPAC2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
SMILESCOc1cc(N)ccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C15H22N2O3/c1-19-14-10-12(16)6-7-13(14)20-11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11,16H2,1H3
InChIKeyAMLREFHNAIRZEU-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.06
Rot. Bonds4

About 2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone

2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone (PubChem CID 62110109) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
PubChem CID62110109
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
SMILESCOc1cc(N)ccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C15H22N2O3/c1-19-14-10-12(16)6-7-13(14)20-11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11,16H2,1H3
InChIKeyAMLREFHNAIRZEU-UHFFFAOYSA-N
XLogP2.06
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-fluorophenoxy)-1-(azepan-1-yl)ethanone
CID 43259286
5-amino-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 43379980
2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone
CID 154897691
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
CID 39973899
2-[2-(hydroxymethyl)-4-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 43268016
methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 43380297
ethyl (3R)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-3-carboxylate
CID 94014623
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)aniline
CID 58980833
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 112978566

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone (CID 62110109) is 2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone is COc1cc(N)ccc1OCC(=O)N1CCCCCC1.
What is the InChIKey of 2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone?
The InChIKey is AMLREFHNAIRZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-19-14-10-12(16)6-7-13(14)20-11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11,16H2,1H3.
What are the key properties of 2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone?
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone has a molecular weight of 278.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 62110109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).