2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C19H29NO — CID 81107935

IUPAC2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1cc(C)c(CN2CCC3(O)CCCCC3C2)c(C)c1
InChIInChI=1S/C19H29NO/c1-14-10-15(2)18(16(3)11-14)13-20-9-8-19(21)7-5-4-6-17(19)12-20/h10-11,17,21H,4-9,12-13H2,1-3H3
InChIKeyBILJJFQHHGSLRR-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.74
Rot. Bonds2

About 2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81107935) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81107935
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1cc(C)c(CN2CCC3(O)CCCCC3C2)c(C)c1
InChIInChI=1S/C19H29NO/c1-14-10-15(2)18(16(3)11-14)13-20-9-8-19(21)7-5-4-6-17(19)12-20/h10-11,17,21H,4-9,12-13H2,1-3H3
InChIKeyBILJJFQHHGSLRR-UHFFFAOYSA-N
XLogP3.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81107935) is 2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1cc(C)c(CN2CCC3(O)CCCCC3C2)c(C)c1.
What is the InChIKey of 2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is BILJJFQHHGSLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-14-10-15(2)18(16(3)11-14)13-20-9-8-19(21)7-5-4-6-17(19)12-20/h10-11,17,21H,4-9,12-13H2,1-3H3.
What are the key properties of 2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 287.45 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81107935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).