(3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline

C18H27N — CID 171606040

IUPAC(3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline
SMILESCN1Cc2cc(C(C)(C)C)cc3c2[C@](C)(CCC3)C1
InChIInChI=1S/C18H27N/c1-17(2,3)15-9-13-7-6-8-18(4)12-19(5)11-14(10-15)16(13)18/h9-10H,6-8,11-12H2,1-5H3/t18-/m1/s1
InChIKeyOJCSKMJQWZXDFE-GOSISDBHSA-N
MW257.42 g/mol
LogP4.02
Rot. Bonds

About (3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline

(3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline (PubChem CID 171606040) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is (3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline.

Molecular Properties

Compound Name(3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline
PubChem CID171606040
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name(3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline
SMILESCN1Cc2cc(C(C)(C)C)cc3c2[C@](C)(CCC3)C1
InChIInChI=1S/C18H27N/c1-17(2,3)15-9-13-7-6-8-18(4)12-19(5)11-14(10-15)16(13)18/h9-10H,6-8,11-12H2,1-5H3/t18-/m1/s1
InChIKeyOJCSKMJQWZXDFE-GOSISDBHSA-N
XLogP4.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline?
The IUPAC name of (3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline (CID 171606040) is (3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline.
What is the SMILES notation for (3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline?
The canonical SMILES for (3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline is CN1Cc2cc(C(C)(C)C)cc3c2[C@](C)(CCC3)C1.
What is the InChIKey of (3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline?
The InChIKey is OJCSKMJQWZXDFE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27N/c1-17(2,3)15-9-13-7-6-8-18(4)12-19(5)11-14(10-15)16(13)18/h9-10H,6-8,11-12H2,1-5H3/t18-/m1/s1.
What are the key properties of (3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline?
(3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline has a molecular weight of 257.42 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline is sourced from PubChem (CID 171606040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).