1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone

C16H23NO2 — CID 167050597

IUPAC1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCCCCCN1CC1
InChIInChI=1S/C16H23NO2/c1-14(18)15-8-4-5-9-16(15)19-13-7-3-2-6-10-17-11-12-17/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyJJVAJBMHRBBRGY-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.14
Rot. Bonds9

About 1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone

1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone (PubChem CID 167050597) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
PubChem CID167050597
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCCCCCN1CC1
InChIInChI=1S/C16H23NO2/c1-14(18)15-8-4-5-9-16(15)19-13-7-3-2-6-10-17-11-12-17/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyJJVAJBMHRBBRGY-UHFFFAOYSA-N
XLogP3.14
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992912
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134
1-[2-[2-(4-ethylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 60965814
1-[2-[3-(2,6-dimethylmorpholin-4-yl)propoxy]phenyl]ethanone;hydrochloride
CID 2996173
1-[2-[2-(3-aminoazetidin-1-yl)ethoxy]phenyl]ethanone
CID 65250241
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
1-[2-[2-(4-propylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 62204691
6-[4-[2-(2-acetylphenoxy)ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012090
1-[2-(2-hexoxyethoxy)phenyl]ethanone
CID 43793758
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
1-[2-(2-acetylphenoxy)ethyl]pyrrolidin-2-one
CID 62019351
1-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]phenyl]ethanone
CID 7380447

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone (CID 167050597) is 1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCCCCCN1CC1.
What is the InChIKey of 1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone?
The InChIKey is JJVAJBMHRBBRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-14(18)15-8-4-5-9-16(15)19-13-7-3-2-6-10-17-11-12-17/h4-5,8-9H,2-3,6-7,10-13H2,1H3.
What are the key properties of 1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone?
1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone has a molecular weight of 261.37 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone is sourced from PubChem (CID 167050597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).