3,3-diethoxy-7-propoxyisoindol-1-amine

C15H22N2O3 — CID 21470796

IUPAC3,3-diethoxy-7-propoxyisoindol-1-amine
SMILESCCCOc1cccc2c1C(N)=NC2(OCC)OCC
InChIInChI=1S/C15H22N2O3/c1-4-10-18-12-9-7-8-11-13(12)14(16)17-15(11,19-5-2)20-6-3/h7-9H,4-6,10H2,1-3H3,(H2,16,17)
InChIKeyRFEMJJUPJSXWNQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.38
Rot. Bonds7

About 3,3-diethoxy-7-propoxyisoindol-1-amine

3,3-diethoxy-7-propoxyisoindol-1-amine (PubChem CID 21470796) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3,3-diethoxy-7-propoxyisoindol-1-amine.

Molecular Properties

Compound Name3,3-diethoxy-7-propoxyisoindol-1-amine
PubChem CID21470796
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3,3-diethoxy-7-propoxyisoindol-1-amine
SMILESCCCOc1cccc2c1C(N)=NC2(OCC)OCC
InChIInChI=1S/C15H22N2O3/c1-4-10-18-12-9-7-8-11-13(12)14(16)17-15(11,19-5-2)20-6-3/h7-9H,4-6,10H2,1-3H3,(H2,16,17)
InChIKeyRFEMJJUPJSXWNQ-UHFFFAOYSA-N
XLogP2.38
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-7-propoxyisoindol-1-amine?
The IUPAC name of 3,3-diethoxy-7-propoxyisoindol-1-amine (CID 21470796) is 3,3-diethoxy-7-propoxyisoindol-1-amine.
What is the SMILES notation for 3,3-diethoxy-7-propoxyisoindol-1-amine?
The canonical SMILES for 3,3-diethoxy-7-propoxyisoindol-1-amine is CCCOc1cccc2c1C(N)=NC2(OCC)OCC.
What is the InChIKey of 3,3-diethoxy-7-propoxyisoindol-1-amine?
The InChIKey is RFEMJJUPJSXWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-10-18-12-9-7-8-11-13(12)14(16)17-15(11,19-5-2)20-6-3/h7-9H,4-6,10H2,1-3H3,(H2,16,17).
What are the key properties of 3,3-diethoxy-7-propoxyisoindol-1-amine?
3,3-diethoxy-7-propoxyisoindol-1-amine has a molecular weight of 278.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-7-propoxyisoindol-1-amine is sourced from PubChem (CID 21470796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).