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

C48H69N5 — CID 158921436

IUPAC6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)c1ccc(CN)cc1.CC(C)(C)c1ccc2c(N)nccc2c1.CC(C)(C)c1ccc2c(c1)CNCC2.CC(C)(C)c1cccc(CN)c1
InChIInChI=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
InChIKeyJHWQBPBRYIHKHK-UHFFFAOYSA-N
MW716.12 g/mol
LogP10.63
Rot. Bonds2

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 Name6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID158921436
Molecular FormulaC48H69N5
Molecular Weight716.12 g/mol
Exact Mass715.56
IUPAC Name6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)c1ccc(CN)cc1.CC(C)(C)c1ccc2c(N)nccc2c1.CC(C)(C)c1ccc2c(c1)CNCC2.CC(C)(C)c1cccc(CN)c1
InChIInChI=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
InChIKeyJHWQBPBRYIHKHK-UHFFFAOYSA-N
XLogP10.63
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.12
LogP ≤ 510.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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).