2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C13H26N2O — CID 81098279

IUPAC2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC(CCN)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H26N2O/c1-11(5-8-14)15-9-7-13(16)6-3-2-4-12(13)10-15/h11-12,16H,2-10,14H2,1H3
InChIKeyCCGHGJRNWHNKDF-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.35
Rot. Bonds3

About 2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81098279) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81098279
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC(CCN)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H26N2O/c1-11(5-8-14)15-9-7-13(16)6-3-2-4-12(13)10-15/h11-12,16H,2-10,14H2,1H3
InChIKeyCCGHGJRNWHNKDF-UHFFFAOYSA-N
XLogP1.35
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81098279) is 2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CC(CCN)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is CCGHGJRNWHNKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-11(5-8-14)15-9-7-13(16)6-3-2-4-12(13)10-15/h11-12,16H,2-10,14H2,1H3.
What are the key properties of 2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 226.36 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81098279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).