2-benzyl-3-methoxy-3H-isoindol-1-imine

C16H16N2O — CID 102307802

IUPAC2-benzyl-3-methoxy-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2C(OC)N1Cc1ccccc1
InChIInChI=1S/C16H16N2O/c1-19-16-14-10-6-5-9-13(14)15(17)18(16)11-12-7-3-2-4-8-12/h2-10,16-17H,11H2,1H3/b17-15+
InChIKeySZIIVDVFYQOQNI-BMRADRMJSA-N
MW252.32 g/mol
LogP3.17
Rot. Bonds3

About 2-benzyl-3-methoxy-3H-isoindol-1-imine

2-benzyl-3-methoxy-3H-isoindol-1-imine (PubChem CID 102307802) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-benzyl-3-methoxy-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-benzyl-3-methoxy-3H-isoindol-1-imine
PubChem CID102307802
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-benzyl-3-methoxy-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2C(OC)N1Cc1ccccc1
InChIInChI=1S/C16H16N2O/c1-19-16-14-10-6-5-9-13(14)15(17)18(16)11-12-7-3-2-4-8-12/h2-10,16-17H,11H2,1H3/b17-15+
InChIKeySZIIVDVFYQOQNI-BMRADRMJSA-N
XLogP3.17
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-benzyl-3-methoxy-3H-isoindol-1-imine?
The IUPAC name of 2-benzyl-3-methoxy-3H-isoindol-1-imine (CID 102307802) is 2-benzyl-3-methoxy-3H-isoindol-1-imine.
What is the SMILES notation for 2-benzyl-3-methoxy-3H-isoindol-1-imine?
The canonical SMILES for 2-benzyl-3-methoxy-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2C(OC)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-methoxy-3H-isoindol-1-imine?
The InChIKey is SZIIVDVFYQOQNI-BMRADRMJSA-N. The full InChI is InChI=1S/C16H16N2O/c1-19-16-14-10-6-5-9-13(14)15(17)18(16)11-12-7-3-2-4-8-12/h2-10,16-17H,11H2,1H3/b17-15+.
What are the key properties of 2-benzyl-3-methoxy-3H-isoindol-1-imine?
2-benzyl-3-methoxy-3H-isoindol-1-imine has a molecular weight of 252.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methoxy-3H-isoindol-1-imine is sourced from PubChem (CID 102307802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).