2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C17H28N2OS — CID 81098756

IUPAC2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1ccc(C(C(C)N)N2CCC3(O)CCCCC3C2)s1
InChIInChI=1S/C17H28N2OS/c1-12-6-7-15(21-12)16(13(2)18)19-10-9-17(20)8-4-3-5-14(17)11-19/h6-7,13-14,16,20H,3-5,8-11,18H2,1-2H3
InChIKeyLPCDPCDAJOXXJY-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.07
Rot. Bonds3

About 2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81098756) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81098756
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1ccc(C(C(C)N)N2CCC3(O)CCCCC3C2)s1
InChIInChI=1S/C17H28N2OS/c1-12-6-7-15(21-12)16(13(2)18)19-10-9-17(20)8-4-3-5-14(17)11-19/h6-7,13-14,16,20H,3-5,8-11,18H2,1-2H3
InChIKeyLPCDPCDAJOXXJY-UHFFFAOYSA-N
XLogP3.07
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81098756) is 2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1ccc(C(C(C)N)N2CCC3(O)CCCCC3C2)s1.
What is the InChIKey of 2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is LPCDPCDAJOXXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-12-6-7-15(21-12)16(13(2)18)19-10-9-17(20)8-4-3-5-14(17)11-19/h6-7,13-14,16,20H,3-5,8-11,18H2,1-2H3.
What are the key properties of 2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 308.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(5-methylthiophen-2-yl)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81098756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).