3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline

C20H23N — CID 115420221

IUPAC3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline
SMILESCC1CCC2c3c(cccc31)CNC2Cc1ccccc1
InChIInChI=1S/C20H23N/c1-14-10-11-18-19(12-15-6-3-2-4-7-15)21-13-16-8-5-9-17(14)20(16)18/h2-9,14,18-19,21H,10-13H2,1H3
InChIKeyHUOISQIXONCPCX-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.38
Rot. Bonds2

About 3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline

3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline (PubChem CID 115420221) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline.

Molecular Properties

Compound Name3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline
PubChem CID115420221
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline
SMILESCC1CCC2c3c(cccc31)CNC2Cc1ccccc1
InChIInChI=1S/C20H23N/c1-14-10-11-18-19(12-15-6-3-2-4-7-15)21-13-16-8-5-9-17(14)20(16)18/h2-9,14,18-19,21H,10-13H2,1H3
InChIKeyHUOISQIXONCPCX-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline?
The IUPAC name of 3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline (CID 115420221) is 3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline.
What is the SMILES notation for 3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline?
The canonical SMILES for 3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline is CC1CCC2c3c(cccc31)CNC2Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline?
The InChIKey is HUOISQIXONCPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N/c1-14-10-11-18-19(12-15-6-3-2-4-7-15)21-13-16-8-5-9-17(14)20(16)18/h2-9,14,18-19,21H,10-13H2,1H3.
What are the key properties of 3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline?
3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline has a molecular weight of 277.41 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline is sourced from PubChem (CID 115420221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).