ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen

C15H27NO — CID 172565851

IUPACethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen
SMILESCC.CCC(=O)C1CC2=C(CN1)C(C)CC=C2.[H][H]
InChIInChI=1S/C13H19NO.C2H6.H2/c1-3-13(15)12-7-10-6-4-5-9(2)11(10)8-14-12;1-2;/h4,6,9,12,14H,3,5,7-8H2,1-2H3;1-2H3;1H
InChIKeyNEEAFMLUMZLVBT-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.49
Rot. Bonds2

About ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen

ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen (PubChem CID 172565851) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen
PubChem CID172565851
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Nameethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen
SMILESCC.CCC(=O)C1CC2=C(CN1)C(C)CC=C2.[H][H]
InChIInChI=1S/C13H19NO.C2H6.H2/c1-3-13(15)12-7-10-6-4-5-9(2)11(10)8-14-12;1-2;/h4,6,9,12,14H,3,5,7-8H2,1-2H3;1-2H3;1H
InChIKeyNEEAFMLUMZLVBT-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen?
The IUPAC name of ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen (CID 172565851) is ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen.
What is the SMILES notation for ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen?
The canonical SMILES for ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen is CC.CCC(=O)C1CC2=C(CN1)C(C)CC=C2.[H][H].
What is the InChIKey of ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen?
The InChIKey is NEEAFMLUMZLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C2H6.H2/c1-3-13(15)12-7-10-6-4-5-9(2)11(10)8-14-12;1-2;/h4,6,9,12,14H,3,5,7-8H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen?
ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen has a molecular weight of 237.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one;molecular hydrogen is sourced from PubChem (CID 172565851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).