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

C17H25N — CID 113306104

IUPAC6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline
SMILESCC(C)CC1NCc2cccc3c2C1CCC3C
InChIInChI=1S/C17H25N/c1-11(2)9-16-15-8-7-12(3)14-6-4-5-13(10-18-16)17(14)15/h4-6,11-12,15-16,18H,7-10H2,1-3H3
InChIKeyUOMIEZAHSBFBSC-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.19
Rot. Bonds2

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

6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline (PubChem CID 113306104) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline.

Molecular Properties

Compound Name6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline
PubChem CID113306104
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline
SMILESCC(C)CC1NCc2cccc3c2C1CCC3C
InChIInChI=1S/C17H25N/c1-11(2)9-16-15-8-7-12(3)14-6-4-5-13(10-18-16)17(14)15/h4-6,11-12,15-16,18H,7-10H2,1-3H3
InChIKeyUOMIEZAHSBFBSC-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline?
The IUPAC name of 6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline (CID 113306104) is 6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline.
What is the SMILES notation for 6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline?
The canonical SMILES for 6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline is CC(C)CC1NCc2cccc3c2C1CCC3C.
What is the InChIKey of 6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline?
The InChIKey is UOMIEZAHSBFBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-11(2)9-16-15-8-7-12(3)14-6-4-5-13(10-18-16)17(14)15/h4-6,11-12,15-16,18H,7-10H2,1-3H3.
What are the key properties of 6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline?
6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline has a molecular weight of 243.39 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline is sourced from PubChem (CID 113306104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).