2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine

C17H27N3 — CID 80634126

IUPAC2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine
SMILESCc1cc(CCN)cnc1N1CCC2CCCCC2C1
InChIInChI=1S/C17H27N3/c1-13-10-14(6-8-18)11-19-17(13)20-9-7-15-4-2-3-5-16(15)12-20/h10-11,15-16H,2-9,12,18H2,1H3
InChIKeyXVSQVFRJLBBJGS-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.91
Rot. Bonds3

About 2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine

2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine (PubChem CID 80634126) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine
PubChem CID80634126
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine
SMILESCc1cc(CCN)cnc1N1CCC2CCCCC2C1
InChIInChI=1S/C17H27N3/c1-13-10-14(6-8-18)11-19-17(13)20-9-7-15-4-2-3-5-16(15)12-20/h10-11,15-16H,2-9,12,18H2,1H3
InChIKeyXVSQVFRJLBBJGS-UHFFFAOYSA-N
XLogP2.91
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine?
The IUPAC name of 2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine (CID 80634126) is 2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine.
What is the SMILES notation for 2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine?
The canonical SMILES for 2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine is Cc1cc(CCN)cnc1N1CCC2CCCCC2C1.
What is the InChIKey of 2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine?
The InChIKey is XVSQVFRJLBBJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-13-10-14(6-8-18)11-19-17(13)20-9-7-15-4-2-3-5-16(15)12-20/h10-11,15-16H,2-9,12,18H2,1H3.
What are the key properties of 2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine?
2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine has a molecular weight of 273.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]ethanamine is sourced from PubChem (CID 80634126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).