1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one

C13H19NO — CID 172565852

IUPAC1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one
SMILESCCC(=O)C1CC2=C(CN1)C(C)CC=C2
InChIInChI=1S/C13H19NO/c1-3-13(15)12-7-10-6-4-5-9(2)11(10)8-14-12/h4,6,9,12,14H,3,5,7-8H2,1-2H3
InChIKeyPEDSAKYDIZQXNG-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.22
Rot. Bonds2

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

1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one (PubChem CID 172565852) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one
PubChem CID172565852
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one
SMILESCCC(=O)C1CC2=C(CN1)C(C)CC=C2
InChIInChI=1S/C13H19NO/c1-3-13(15)12-7-10-6-4-5-9(2)11(10)8-14-12/h4,6,9,12,14H,3,5,7-8H2,1-2H3
InChIKeyPEDSAKYDIZQXNG-UHFFFAOYSA-N
XLogP2.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one?
The IUPAC name of 1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one (CID 172565852) is 1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one.
What is the SMILES notation for 1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one?
The canonical SMILES for 1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one is CCC(=O)C1CC2=C(CN1)C(C)CC=C2.
What is the InChIKey of 1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one?
The InChIKey is PEDSAKYDIZQXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-13(15)12-7-10-6-4-5-9(2)11(10)8-14-12/h4,6,9,12,14H,3,5,7-8H2,1-2H3.
What are the key properties of 1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one?
1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-1,2,3,4,7,8-hexahydroisoquinolin-3-yl)propan-1-one is sourced from PubChem (CID 172565852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).