6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline

C₄₈H₆₉N₅ — CID 158921436

About 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline

6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 158921436) has the molecular formula C₄₈H₆₉N₅ and a molecular weight of 716.12 g/mol. Its IUPAC name is 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 158921436
• Molecular Formula: C₄₈H₆₉N₅
• Molecular Weight: 716.12 g/mol
• Exact Mass: 715.56
• IUPAC Name: 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
• SMILES: CC(C)(C)c1ccc(CN)cc1.CC(C)(C)c1ccc2c(N)nccc2c1.CC(C)(C)c1ccc2c(c1)CNCC2.CC(C)(C)c1cccc(CN)c1
• InChI: InChI=1S/C13H16N2.C13H19N.2C11H17N/c1-13(2,3)10-4-5-11-9(8-10)6-7-15-12(11)14;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12/h4-8H,1-3H3,(H2,14,15);4-5,8,14H,6-7,9H2,1-3H3;2*4-7H,8,12H2,1-3H3
• InChIKey: JHWQBPBRYIHKHK-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 102.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.12
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline (CID 158921436) is 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline is CC(C)(C)c1ccc(CN)cc1.CC(C)(C)c1ccc2c(N)nccc2c1.CC(C)(C)c1ccc2c(c1)CNCC2.CC(C)(C)c1cccc(CN)c1.

What is the InChIKey of 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is JHWQBPBRYIHKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C13H19N.2C11H17N/c1-13(2,3)10-4-5-11-9(8-10)6-7-15-12(11)14;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12/h4-8H,1-3H3,(H2,14,15);4-5,8,14H,6-7,9H2,1-3H3;2*4-7H,8,12H2,1-3H3.

What are the key properties of 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline?

6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 716.12 g/mol, XLogP of 10.63, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 158921436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158921436 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.