4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane

C17H27NO4 — CID 166125540

IUPAC4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane
SMILESCCOC.COc1cc2c(c(OCCCC=O)c1)CC(N)C2
InChIInChI=1S/C14H19NO3.C3H8O/c1-17-12-7-10-6-11(15)8-13(10)14(9-12)18-5-3-2-4-16;1-3-4-2/h4,7,9,11H,2-3,5-6,8,15H2,1H3;3H2,1-2H3
InChIKeyZMUREAYZCUYCMV-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.13
Rot. Bonds7

About 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane

4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane (PubChem CID 166125540) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane.

Molecular Properties

Compound Name4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane
PubChem CID166125540
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane
SMILESCCOC.COc1cc2c(c(OCCCC=O)c1)CC(N)C2
InChIInChI=1S/C14H19NO3.C3H8O/c1-17-12-7-10-6-11(15)8-13(10)14(9-12)18-5-3-2-4-16;1-3-4-2/h4,7,9,11H,2-3,5-6,8,15H2,1H3;3H2,1-2H3
InChIKeyZMUREAYZCUYCMV-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane?
The IUPAC name of 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane (CID 166125540) is 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane.
What is the SMILES notation for 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane?
The canonical SMILES for 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane is CCOC.COc1cc2c(c(OCCCC=O)c1)CC(N)C2.
What is the InChIKey of 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane?
The InChIKey is ZMUREAYZCUYCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C3H8O/c1-17-12-7-10-6-11(15)8-13(10)14(9-12)18-5-3-2-4-16;1-3-4-2/h4,7,9,11H,2-3,5-6,8,15H2,1H3;3H2,1-2H3.
What are the key properties of 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane?
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane has a molecular weight of 309.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane is sourced from PubChem (CID 166125540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).