2-(3-methoxypropyl)-3H-isoindol-1-imine

C12H16N2O — CID 2978825

IUPAC2-(3-methoxypropyl)-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1CCCOC
InChIInChI=1S/C12H16N2O/c1-15-8-4-7-14-9-10-5-2-3-6-11(10)12(14)13/h2-3,5-6,13H,4,7-9H2,1H3/b13-12-
InChIKeyVOELTRHCHSWGLV-SEYXRHQNSA-N
MW204.27 g/mol
LogP1.86
Rot. Bonds4

About 2-(3-methoxypropyl)-3H-isoindol-1-imine

2-(3-methoxypropyl)-3H-isoindol-1-imine (PubChem CID 2978825) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-(3-methoxypropyl)-3H-isoindol-1-imine
PubChem CID2978825
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-(3-methoxypropyl)-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1CCCOC
InChIInChI=1S/C12H16N2O/c1-15-8-4-7-14-9-10-5-2-3-6-11(10)12(14)13/h2-3,5-6,13H,4,7-9H2,1H3/b13-12-
InChIKeyVOELTRHCHSWGLV-SEYXRHQNSA-N
XLogP1.86
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-3H-isoindol-1-imine?
The IUPAC name of 2-(3-methoxypropyl)-3H-isoindol-1-imine (CID 2978825) is 2-(3-methoxypropyl)-3H-isoindol-1-imine.
What is the SMILES notation for 2-(3-methoxypropyl)-3H-isoindol-1-imine?
The canonical SMILES for 2-(3-methoxypropyl)-3H-isoindol-1-imine is [H]/N=C1/c2ccccc2CN1CCCOC.
What is the InChIKey of 2-(3-methoxypropyl)-3H-isoindol-1-imine?
The InChIKey is VOELTRHCHSWGLV-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H16N2O/c1-15-8-4-7-14-9-10-5-2-3-6-11(10)12(14)13/h2-3,5-6,13H,4,7-9H2,1H3/b13-12-.
What are the key properties of 2-(3-methoxypropyl)-3H-isoindol-1-imine?
2-(3-methoxypropyl)-3H-isoindol-1-imine has a molecular weight of 204.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-3H-isoindol-1-imine is sourced from PubChem (CID 2978825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).