2-tert-butyl-4a,8a-dihydro-1H-isoquinoline

C13H19N — CID 21340845

IUPAC2-tert-butyl-4a,8a-dihydro-1H-isoquinoline
SMILESCC(C)(C)N1C=CC2C=CC=CC2C1
InChIInChI=1S/C13H19N/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14/h4-9,11-12H,10H2,1-3H3
InChIKeyCPANZLSCFVNJQW-UHFFFAOYSA-N
MW189.30 g/mol
LogP2.97
Rot. Bonds

About 2-tert-butyl-4a,8a-dihydro-1H-isoquinoline

2-tert-butyl-4a,8a-dihydro-1H-isoquinoline (PubChem CID 21340845) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 2-tert-butyl-4a,8a-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-tert-butyl-4a,8a-dihydro-1H-isoquinoline
PubChem CID21340845
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name2-tert-butyl-4a,8a-dihydro-1H-isoquinoline
SMILESCC(C)(C)N1C=CC2C=CC=CC2C1
InChIInChI=1S/C13H19N/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14/h4-9,11-12H,10H2,1-3H3
InChIKeyCPANZLSCFVNJQW-UHFFFAOYSA-N
XLogP2.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4a,8a-dihydro-1H-isoquinoline?
The IUPAC name of 2-tert-butyl-4a,8a-dihydro-1H-isoquinoline (CID 21340845) is 2-tert-butyl-4a,8a-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-tert-butyl-4a,8a-dihydro-1H-isoquinoline?
The canonical SMILES for 2-tert-butyl-4a,8a-dihydro-1H-isoquinoline is CC(C)(C)N1C=CC2C=CC=CC2C1.
What is the InChIKey of 2-tert-butyl-4a,8a-dihydro-1H-isoquinoline?
The InChIKey is CPANZLSCFVNJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14/h4-9,11-12H,10H2,1-3H3.
What are the key properties of 2-tert-butyl-4a,8a-dihydro-1H-isoquinoline?
2-tert-butyl-4a,8a-dihydro-1H-isoquinoline has a molecular weight of 189.30 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4a,8a-dihydro-1H-isoquinoline is sourced from PubChem (CID 21340845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).