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

C17H18N2O — CID 102307797

IUPAC2-benzyl-3-ethoxy-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2C(OCC)N1Cc1ccccc1
InChIInChI=1S/C17H18N2O/c1-2-20-17-15-11-7-6-10-14(15)16(18)19(17)12-13-8-4-3-5-9-13/h3-11,17-18H,2,12H2,1H3/b18-16+
InChIKeyRZKOCJBRZXHNGZ-FBMGVBCBSA-N
MW266.34 g/mol
LogP3.56
Rot. Bonds4

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

2-benzyl-3-ethoxy-3H-isoindol-1-imine (PubChem CID 102307797) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-benzyl-3-ethoxy-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-benzyl-3-ethoxy-3H-isoindol-1-imine
PubChem CID102307797
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-benzyl-3-ethoxy-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2C(OCC)N1Cc1ccccc1
InChIInChI=1S/C17H18N2O/c1-2-20-17-15-11-7-6-10-14(15)16(18)19(17)12-13-8-4-3-5-9-13/h3-11,17-18H,2,12H2,1H3/b18-16+
InChIKeyRZKOCJBRZXHNGZ-FBMGVBCBSA-N
XLogP3.56
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.56
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-ethoxy-3H-isoindol-1-imine?
The IUPAC name of 2-benzyl-3-ethoxy-3H-isoindol-1-imine (CID 102307797) is 2-benzyl-3-ethoxy-3H-isoindol-1-imine.
What is the SMILES notation for 2-benzyl-3-ethoxy-3H-isoindol-1-imine?
The canonical SMILES for 2-benzyl-3-ethoxy-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2C(OCC)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-ethoxy-3H-isoindol-1-imine?
The InChIKey is RZKOCJBRZXHNGZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-20-17-15-11-7-6-10-14(15)16(18)19(17)12-13-8-4-3-5-9-13/h3-11,17-18H,2,12H2,1H3/b18-16+.
What are the key properties of 2-benzyl-3-ethoxy-3H-isoindol-1-imine?
2-benzyl-3-ethoxy-3H-isoindol-1-imine has a molecular weight of 266.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-ethoxy-3H-isoindol-1-imine is sourced from PubChem (CID 102307797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).