3-(2,2-diethoxyethoxy)aniline

C12H19NO3 — CID 81089807

IUPAC3-(2,2-diethoxyethoxy)aniline
SMILESCCOC(COc1cccc(N)c1)OCC
InChIInChI=1S/C12H19NO3/c1-3-14-12(15-4-2)9-16-11-7-5-6-10(13)8-11/h5-8,12H,3-4,9,13H2,1-2H3
InChIKeyMAWLYQOKVLFWCQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.05
Rot. Bonds7

About 3-(2,2-diethoxyethoxy)aniline

3-(2,2-diethoxyethoxy)aniline (PubChem CID 81089807) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(2,2-diethoxyethoxy)aniline.

Molecular Properties

Compound Name3-(2,2-diethoxyethoxy)aniline
PubChem CID81089807
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-(2,2-diethoxyethoxy)aniline
SMILESCCOC(COc1cccc(N)c1)OCC
InChIInChI=1S/C12H19NO3/c1-3-14-12(15-4-2)9-16-11-7-5-6-10(13)8-11/h5-8,12H,3-4,9,13H2,1-2H3
InChIKeyMAWLYQOKVLFWCQ-UHFFFAOYSA-N
XLogP2.05
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(2S)-2-(dimethylamino)propoxy]aniline
CID 169112356
1-(3-aminophenoxy)-3-ethoxypropan-2-ol
CID 10680007
1-(2,2-diethoxyethoxy)-4-ethoxybenzene
CID 63629434
3-(3-aminophenoxy)-2-methylpropanenitrile
CID 61036010
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
(2S)-1-(3-ethoxyphenoxy)propan-2-amine
CID 79002236
1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene
CID 83141135
3-(3-aminophenoxy)-1,1,1-trifluoropropan-2-ol
CID 63901721
1-(3-aminophenoxy)-3-pentoxypropan-2-ol
CID 55055260
3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 116703092
1-(2,2-diethoxyethoxy)-4-ethylbenzene
CID 12661794
1-(2,2-diethoxyethoxy)-3,5-difluorobenzene
CID 63628941

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethoxy)aniline?
The IUPAC name of 3-(2,2-diethoxyethoxy)aniline (CID 81089807) is 3-(2,2-diethoxyethoxy)aniline.
What is the SMILES notation for 3-(2,2-diethoxyethoxy)aniline?
The canonical SMILES for 3-(2,2-diethoxyethoxy)aniline is CCOC(COc1cccc(N)c1)OCC.
What is the InChIKey of 3-(2,2-diethoxyethoxy)aniline?
The InChIKey is MAWLYQOKVLFWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-14-12(15-4-2)9-16-11-7-5-6-10(13)8-11/h5-8,12H,3-4,9,13H2,1-2H3.
What are the key properties of 3-(2,2-diethoxyethoxy)aniline?
3-(2,2-diethoxyethoxy)aniline has a molecular weight of 225.29 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethoxy)aniline is sourced from PubChem (CID 81089807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).