3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane

C17H27NO4 — CID 166125690

IUPAC3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane
SMILESCCOC.CCOc1ccc2c(c1)C(OCCC=O)C(N)C2
InChIInChI=1S/C14H19NO3.C3H8O/c1-2-17-11-5-4-10-8-13(15)14(12(10)9-11)18-7-3-6-16;1-3-4-2/h4-6,9,13-14H,2-3,7-8,15H2,1H3;3H2,1-2H3
InChIKeyTZDMZOVEZFFWHL-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.27
Rot. Bonds7

About 3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane

3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane (PubChem CID 166125690) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane.

Molecular Properties

Compound Name3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane
PubChem CID166125690
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane
SMILESCCOC.CCOc1ccc2c(c1)C(OCCC=O)C(N)C2
InChIInChI=1S/C14H19NO3.C3H8O/c1-2-17-11-5-4-10-8-13(15)14(12(10)9-11)18-7-3-6-16;1-3-4-2/h4-6,9,13-14H,2-3,7-8,15H2,1H3;3H2,1-2H3
InChIKeyTZDMZOVEZFFWHL-UHFFFAOYSA-N
XLogP2.27
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane?
The IUPAC name of 3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane (CID 166125690) is 3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane.
What is the SMILES notation for 3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane?
The canonical SMILES for 3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane is CCOC.CCOc1ccc2c(c1)C(OCCC=O)C(N)C2.
What is the InChIKey of 3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane?
The InChIKey is TZDMZOVEZFFWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C3H8O/c1-2-17-11-5-4-10-8-13(15)14(12(10)9-11)18-7-3-6-16;1-3-4-2/h4-6,9,13-14H,2-3,7-8,15H2,1H3;3H2,1-2H3.
What are the key properties of 3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane?
3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane has a molecular weight of 309.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane is sourced from PubChem (CID 166125690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).