8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline

C17H23N — CID 171606023

IUPAC8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline
SMILESCN1Cc2cc(C(C)(C)C)cc3c2C(CC=C3)C1
InChIInChI=1S/C17H23N/c1-17(2,3)15-8-12-6-5-7-13-10-18(4)11-14(9-15)16(12)13/h5-6,8-9,13H,7,10-11H2,1-4H3
InChIKeyVWEMVANRFBFXRV-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.93
Rot. Bonds

About 8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline

8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline (PubChem CID 171606023) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline.

Molecular Properties

Compound Name8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline
PubChem CID171606023
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline
SMILESCN1Cc2cc(C(C)(C)C)cc3c2C(CC=C3)C1
InChIInChI=1S/C17H23N/c1-17(2,3)15-8-12-6-5-7-13-10-18(4)11-14(9-15)16(12)13/h5-6,8-9,13H,7,10-11H2,1-4H3
InChIKeyVWEMVANRFBFXRV-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline?
The IUPAC name of 8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline (CID 171606023) is 8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline.
What is the SMILES notation for 8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline?
The canonical SMILES for 8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline is CN1Cc2cc(C(C)(C)C)cc3c2C(CC=C3)C1.
What is the InChIKey of 8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline?
The InChIKey is VWEMVANRFBFXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-17(2,3)15-8-12-6-5-7-13-10-18(4)11-14(9-15)16(12)13/h5-6,8-9,13H,7,10-11H2,1-4H3.
What are the key properties of 8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline?
8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline has a molecular weight of 241.38 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline is sourced from PubChem (CID 171606023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).