2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline

C13H20N2O3 — CID 79688995

IUPAC2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline
SMILESCOC1(OC)CN(CCOc2ccccc2N)C1
InChIInChI=1S/C13H20N2O3/c1-16-13(17-2)9-15(10-13)7-8-18-12-6-4-3-5-11(12)14/h3-6H,7-10,14H2,1-2H3
InChIKeyDPBCATWMAWIUGE-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.95
Rot. Bonds6

About 2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline

2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline (PubChem CID 79688995) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline.

Molecular Properties

Compound Name2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline
PubChem CID79688995
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline
SMILESCOC1(OC)CN(CCOc2ccccc2N)C1
InChIInChI=1S/C13H20N2O3/c1-16-13(17-2)9-15(10-13)7-8-18-12-6-4-3-5-11(12)14/h3-6H,7-10,14H2,1-2H3
InChIKeyDPBCATWMAWIUGE-UHFFFAOYSA-N
XLogP0.95
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
2-[2-(3,4-dimethoxypyrrolidin-1-yl)ethoxy]aniline
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2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]aniline
CID 175107954
2-[2-(3-phenylazetidin-1-yl)ethoxy]aniline
CID 79688063
4-[2-(2-aminophenoxy)ethyl]piperazine-1-carbaldehyde
CID 82087161
[4-[2-(2-aminophenoxy)ethyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114776376
2-[2-(2-ethylmorpholin-4-yl)ethoxy]aniline
CID 43562249
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
2-[3-(3,5-dimethylpiperidin-1-yl)propoxy]aniline
CID 43174256
3-[2-(2-aminophenoxy)ethyl]-1-methylimidazolidine-2,4-dione
CID 43365808
3-[2-(2-aminophenoxy)ethyl]-1-methylpyrimidine-2,4-dione
CID 63799617
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline?
The IUPAC name of 2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline (CID 79688995) is 2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline.
What is the SMILES notation for 2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline?
The canonical SMILES for 2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline is COC1(OC)CN(CCOc2ccccc2N)C1.
What is the InChIKey of 2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline?
The InChIKey is DPBCATWMAWIUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-16-13(17-2)9-15(10-13)7-8-18-12-6-4-3-5-11(12)14/h3-6H,7-10,14H2,1-2H3.
What are the key properties of 2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline?
2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline has a molecular weight of 252.31 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethoxyazetidin-1-yl)ethoxy]aniline is sourced from PubChem (CID 79688995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).