1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline

C20H21NO — CID 11208554

IUPAC1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline
SMILESC/C=C/COc1ccc2c(c1)CCN=C2Cc1ccccc1
InChIInChI=1S/C20H21NO/c1-2-3-13-22-18-9-10-19-17(15-18)11-12-21-20(19)14-16-7-5-4-6-8-16/h2-10,15H,11-14H2,1H3/b3-2+
InChIKeyGDWBJGPBBSKEHI-NSCUHMNNSA-N
MW291.39 g/mol
LogP4.23
Rot. Bonds5

About 1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline

1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline (PubChem CID 11208554) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline
PubChem CID11208554
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline
SMILESC/C=C/COc1ccc2c(c1)CCN=C2Cc1ccccc1
InChIInChI=1S/C20H21NO/c1-2-3-13-22-18-9-10-19-17(15-18)11-12-21-20(19)14-16-7-5-4-6-8-16/h2-10,15H,11-14H2,1H3/b3-2+
InChIKeyGDWBJGPBBSKEHI-NSCUHMNNSA-N
XLogP4.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline?
The IUPAC name of 1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline (CID 11208554) is 1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline?
The canonical SMILES for 1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline is C/C=C/COc1ccc2c(c1)CCN=C2Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline?
The InChIKey is GDWBJGPBBSKEHI-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H21NO/c1-2-3-13-22-18-9-10-19-17(15-18)11-12-21-20(19)14-16-7-5-4-6-8-16/h2-10,15H,11-14H2,1H3/b3-2+.
What are the key properties of 1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline?
1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline has a molecular weight of 291.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(E)-but-2-enoxy]-3,4-dihydroisoquinoline is sourced from PubChem (CID 11208554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).