3-methoxy-3-propoxyisoindol-1-amine

C12H16N2O2 — CID 21470784

IUPAC3-methoxy-3-propoxyisoindol-1-amine
SMILESCCCOC1(OC)N=C(N)c2ccccc21
InChIInChI=1S/C12H16N2O2/c1-3-8-16-12(15-2)10-7-5-4-6-9(10)11(13)14-12/h4-7H,3,8H2,1-2H3,(H2,13,14)
InChIKeyJBOPRCYVDBCSGH-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.59
Rot. Bonds4

About 3-methoxy-3-propoxyisoindol-1-amine

3-methoxy-3-propoxyisoindol-1-amine (PubChem CID 21470784) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-methoxy-3-propoxyisoindol-1-amine.

Molecular Properties

Compound Name3-methoxy-3-propoxyisoindol-1-amine
PubChem CID21470784
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-methoxy-3-propoxyisoindol-1-amine
SMILESCCCOC1(OC)N=C(N)c2ccccc21
InChIInChI=1S/C12H16N2O2/c1-3-8-16-12(15-2)10-7-5-4-6-9(10)11(13)14-12/h4-7H,3,8H2,1-2H3,(H2,13,14)
InChIKeyJBOPRCYVDBCSGH-UHFFFAOYSA-N
XLogP1.59
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.59
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-methoxy-3-propoxyisoindol-1-amine?
The IUPAC name of 3-methoxy-3-propoxyisoindol-1-amine (CID 21470784) is 3-methoxy-3-propoxyisoindol-1-amine.
What is the SMILES notation for 3-methoxy-3-propoxyisoindol-1-amine?
The canonical SMILES for 3-methoxy-3-propoxyisoindol-1-amine is CCCOC1(OC)N=C(N)c2ccccc21.
What is the InChIKey of 3-methoxy-3-propoxyisoindol-1-amine?
The InChIKey is JBOPRCYVDBCSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-8-16-12(15-2)10-7-5-4-6-9(10)11(13)14-12/h4-7H,3,8H2,1-2H3,(H2,13,14).
What are the key properties of 3-methoxy-3-propoxyisoindol-1-amine?
3-methoxy-3-propoxyisoindol-1-amine has a molecular weight of 220.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-propoxyisoindol-1-amine is sourced from PubChem (CID 21470784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).