2-(4-ethylphenyl)-3H-isoindol-1-imine

C16H16N2 — CID 4078581

IUPAC2-(4-ethylphenyl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(CC)cc1
InChIInChI=1S/C16H16N2/c1-2-12-7-9-14(10-8-12)18-11-13-5-3-4-6-15(13)16(18)17/h3-10,17H,2,11H2,1H3/b17-16+
InChIKeyGDALSFKYRCUVFN-WUKNDPDISA-N
MW236.32 g/mol
LogP3.59
Rot. Bonds2

About 2-(4-ethylphenyl)-3H-isoindol-1-imine

2-(4-ethylphenyl)-3H-isoindol-1-imine (PubChem CID 4078581) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-(4-ethylphenyl)-3H-isoindol-1-imine
PubChem CID4078581
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name2-(4-ethylphenyl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(CC)cc1
InChIInChI=1S/C16H16N2/c1-2-12-7-9-14(10-8-12)18-11-13-5-3-4-6-15(13)16(18)17/h3-10,17H,2,11H2,1H3/b17-16+
InChIKeyGDALSFKYRCUVFN-WUKNDPDISA-N
XLogP3.59
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-3H-isoindol-1-imine?
The IUPAC name of 2-(4-ethylphenyl)-3H-isoindol-1-imine (CID 4078581) is 2-(4-ethylphenyl)-3H-isoindol-1-imine.
What is the SMILES notation for 2-(4-ethylphenyl)-3H-isoindol-1-imine?
The canonical SMILES for 2-(4-ethylphenyl)-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2CN1c1ccc(CC)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-3H-isoindol-1-imine?
The InChIKey is GDALSFKYRCUVFN-WUKNDPDISA-N. The full InChI is InChI=1S/C16H16N2/c1-2-12-7-9-14(10-8-12)18-11-13-5-3-4-6-15(13)16(18)17/h3-10,17H,2,11H2,1H3/b17-16+.
What are the key properties of 2-(4-ethylphenyl)-3H-isoindol-1-imine?
2-(4-ethylphenyl)-3H-isoindol-1-imine has a molecular weight of 236.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-3H-isoindol-1-imine is sourced from PubChem (CID 4078581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).