2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone

C17H26N2O2 — CID 60906670

IUPAC2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone
SMILESCC(N)Cc1cccc(OCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H26N2O2/c1-14(18)11-15-7-6-8-16(12-15)21-13-17(20)19-9-4-2-3-5-10-19/h6-8,12,14H,2-5,9-11,13,18H2,1H3
InChIKeyNUGGHWGNIXPHLU-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.36
Rot. Bonds5

About 2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone

2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone (PubChem CID 60906670) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone
PubChem CID60906670
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone
SMILESCC(N)Cc1cccc(OCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H26N2O2/c1-14(18)11-15-7-6-8-16(12-15)21-13-17(20)19-9-4-2-3-5-10-19/h6-8,12,14H,2-5,9-11,13,18H2,1H3
InChIKeyNUGGHWGNIXPHLU-UHFFFAOYSA-N
XLogP2.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-aminobutyl)phenoxy]-1-piperidin-1-ylethanone
CID 60906554
2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492
2-[3-(2-aminopropyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 60906549
2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553
2-methyl-N-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]propanamide
CID 18870129
2-[2-(2-aminopropyl)-6-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 115958026
2-[3-(hydroxymethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 28561862
2-[3-(2-aminopropyl)phenoxy]-N-butan-2-ylacetamide
CID 54929359
methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
(2S)-2-amino-3,3-dimethyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butanamide
CID 119713860
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone (CID 60906670) is 2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone is CC(N)Cc1cccc(OCC(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone?
The InChIKey is NUGGHWGNIXPHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(18)11-15-7-6-8-16(12-15)21-13-17(20)19-9-4-2-3-5-10-19/h6-8,12,14H,2-5,9-11,13,18H2,1H3.
What are the key properties of 2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone?
2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone has a molecular weight of 290.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 60906670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).