1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine

C12H18N2O2S — CID 82175784

IUPAC1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine
SMILESCC(N)c1ccc2c(c1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C12H18N2O2S/c1-9(13)11-4-3-10-5-6-14(17(2,15)16)8-12(10)7-11/h3-4,7,9H,5-6,8,13H2,1-2H3
InChIKeyFDJWGXAFXLHDBO-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.02
Rot. Bonds2

About 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine

1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine (PubChem CID 82175784) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine.

Molecular Properties

Compound Name1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine
PubChem CID82175784
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Name1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine
SMILESCC(N)c1ccc2c(c1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C12H18N2O2S/c1-9(13)11-4-3-10-5-6-14(17(2,15)16)8-12(10)7-11/h3-4,7,9H,5-6,8,13H2,1-2H3
InChIKeyFDJWGXAFXLHDBO-UHFFFAOYSA-N
XLogP1.02
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine?
The IUPAC name of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine (CID 82175784) is 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine.
What is the SMILES notation for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine?
The canonical SMILES for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine is CC(N)c1ccc2c(c1)CN(S(C)(=O)=O)CC2.
What is the InChIKey of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine?
The InChIKey is FDJWGXAFXLHDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9(13)11-4-3-10-5-6-14(17(2,15)16)8-12(10)7-11/h3-4,7,9H,5-6,8,13H2,1-2H3.
What are the key properties of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine?
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine has a molecular weight of 254.36 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine is sourced from PubChem (CID 82175784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).