2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H27NO — CID 105400806

IUPAC2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCCC(C)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H27NO/c1-3-6-12(2)15-10-9-14(16)8-5-4-7-13(14)11-15/h12-13,16H,3-11H2,1-2H3
InChIKeySAHINHVGKYYJSE-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.80
Rot. Bonds3

About 2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 105400806) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID105400806
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCCC(C)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H27NO/c1-3-6-12(2)15-10-9-14(16)8-5-4-7-13(14)11-15/h12-13,16H,3-11H2,1-2H3
InChIKeySAHINHVGKYYJSE-UHFFFAOYSA-N
XLogP2.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81098279
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid
CID 83049899
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide
CID 81108187
2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115421
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one
CID 81098154
4-methyl-1-pentan-2-ylazepan-4-ol
CID 107886062
(2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one
CID 81104086
2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81098756
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one
CID 81103680
4-cyclopentyl-1-ethylazepan-4-ol
CID 65077802
2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103665
2-[2-amino-1-(1-methylpyrazol-4-yl)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81096185

Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 105400806) is 2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCCC(C)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is SAHINHVGKYYJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-3-6-12(2)15-10-9-14(16)8-5-4-7-13(14)11-15/h12-13,16H,3-11H2,1-2H3.
What are the key properties of 2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 225.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 105400806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).