3-tert-butyl-1,2,3,4-tetrahydroisoquinoline

C13H19N — CID 10487896

IUPAC3-tert-butyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)C1Cc2ccccc2CN1
InChIInChI=1S/C13H19N/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12/h4-7,12,14H,8-9H2,1-3H3
InChIKeyOZBYVIRZKYWUBQ-UHFFFAOYSA-N
MW189.30 g/mol
LogP2.75
Rot. Bonds

About 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline

3-tert-butyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10487896) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-tert-butyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID10487896
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name3-tert-butyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)C1Cc2ccccc2CN1
InChIInChI=1S/C13H19N/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12/h4-7,12,14H,8-9H2,1-3H3
InChIKeyOZBYVIRZKYWUBQ-UHFFFAOYSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline (CID 10487896) is 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline is CC(C)(C)C1Cc2ccccc2CN1.
What is the InChIKey of 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is OZBYVIRZKYWUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12/h4-7,12,14H,8-9H2,1-3H3.
What are the key properties of 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
3-tert-butyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 189.30 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10487896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).