7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine

C13H16N2O3 — CID 21470732

IUPAC7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine
SMILESCCOc1cccc2c1C(N)=NC21CCCOO1
InChIInChI=1S/C13H16N2O3/c1-2-16-10-6-3-5-9-11(10)12(14)15-13(9)7-4-8-17-18-13/h3,5-6H,2,4,7-8H2,1H3,(H2,14,15)
InChIKeyCQJFBIMSDRNAHP-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.70
Rot. Bonds2

About 7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine

7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine (PubChem CID 21470732) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine.

Molecular Properties

Compound Name7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine
PubChem CID21470732
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine
SMILESCCOc1cccc2c1C(N)=NC21CCCOO1
InChIInChI=1S/C13H16N2O3/c1-2-16-10-6-3-5-9-11(10)12(14)15-13(9)7-4-8-17-18-13/h3,5-6H,2,4,7-8H2,1H3,(H2,14,15)
InChIKeyCQJFBIMSDRNAHP-UHFFFAOYSA-N
XLogP1.70
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-diethoxy-7-propoxyisoindol-1-amine
CID 21470796
4-ethoxy-2,1-benzoxazol-3-amine
CID 146278299
4'-ethoxyspiro[cyclopentane-1,1'-indene]
CID 123667058
1-(2-ethoxyphenyl)cycloheptan-1-ol
CID 55120332
1-(2-ethoxy-3-methoxyphenyl)cyclopentan-1-amine
CID 117342977
2-ethoxy-6-iodophenol
CID 171366674
2-(1-aminocyclopentyl)-3-ethoxyphenol
CID 117316542
2-amino-3-ethoxybenzonitrile
CID 82014474
3-(2-ethoxyphenyl)-3-methylcyclopentan-1-ol
CID 116540045
[1-(2-ethoxyphenyl)cyclopropyl]methanol
CID 105425266
5-(2-ethoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 62802871
5-(2,6-diethoxyphenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 70509304

Frequently Asked Questions

What is the IUPAC name of 7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine?
The IUPAC name of 7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine (CID 21470732) is 7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine.
What is the SMILES notation for 7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine?
The canonical SMILES for 7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine is CCOc1cccc2c1C(N)=NC21CCCOO1.
What is the InChIKey of 7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine?
The InChIKey is CQJFBIMSDRNAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-16-10-6-3-5-9-11(10)12(14)15-13(9)7-4-8-17-18-13/h3,5-6H,2,4,7-8H2,1H3,(H2,14,15).
What are the key properties of 7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine?
7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine has a molecular weight of 248.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-ethoxyspiro[dioxane-3,3'-isoindole]-1'-amine is sourced from PubChem (CID 21470732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).