3-(1-methoxyethoxy)-3H-isoindol-1-amine

C11H14N2O2 — CID 19422729

IUPAC3-(1-methoxyethoxy)-3H-isoindol-1-amine
SMILESCOC(C)OC1N=C(N)c2ccccc21
InChIInChI=1S/C11H14N2O2/c1-7(14-2)15-11-9-6-4-3-5-8(9)10(12)13-11/h3-7,11H,1-2H3,(H2,12,13)
InChIKeyTWBFXNKTAKCATA-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.41
Rot. Bonds3

About 3-(1-methoxyethoxy)-3H-isoindol-1-amine

3-(1-methoxyethoxy)-3H-isoindol-1-amine (PubChem CID 19422729) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 3-(1-methoxyethoxy)-3H-isoindol-1-amine.

Molecular Properties

Compound Name3-(1-methoxyethoxy)-3H-isoindol-1-amine
PubChem CID19422729
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name3-(1-methoxyethoxy)-3H-isoindol-1-amine
SMILESCOC(C)OC1N=C(N)c2ccccc21
InChIInChI=1S/C11H14N2O2/c1-7(14-2)15-11-9-6-4-3-5-8(9)10(12)13-11/h3-7,11H,1-2H3,(H2,12,13)
InChIKeyTWBFXNKTAKCATA-UHFFFAOYSA-N
XLogP1.41
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methoxyethoxy)-3H-isoindol-1-amine?
The IUPAC name of 3-(1-methoxyethoxy)-3H-isoindol-1-amine (CID 19422729) is 3-(1-methoxyethoxy)-3H-isoindol-1-amine.
What is the SMILES notation for 3-(1-methoxyethoxy)-3H-isoindol-1-amine?
The canonical SMILES for 3-(1-methoxyethoxy)-3H-isoindol-1-amine is COC(C)OC1N=C(N)c2ccccc21.
What is the InChIKey of 3-(1-methoxyethoxy)-3H-isoindol-1-amine?
The InChIKey is TWBFXNKTAKCATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7(14-2)15-11-9-6-4-3-5-8(9)10(12)13-11/h3-7,11H,1-2H3,(H2,12,13).
What are the key properties of 3-(1-methoxyethoxy)-3H-isoindol-1-amine?
3-(1-methoxyethoxy)-3H-isoindol-1-amine has a molecular weight of 206.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethoxy)-3H-isoindol-1-amine is sourced from PubChem (CID 19422729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).