1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine

C13H16N2O2S — CID 63950264

IUPAC1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1nccc2ccccc12
InChIInChI=1S/C13H16N2O2S/c1-18(16,17)9-7-12(14)13-11-5-3-2-4-10(11)6-8-15-13/h2-6,8,12H,7,9,14H2,1H3
InChIKeyCLUCMLIXANHDTN-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.67
Rot. Bonds4

About 1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine

1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine (PubChem CID 63950264) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine
PubChem CID63950264
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1nccc2ccccc12
InChIInChI=1S/C13H16N2O2S/c1-18(16,17)9-7-12(14)13-11-5-3-2-4-10(11)6-8-15-13/h2-6,8,12H,7,9,14H2,1H3
InChIKeyCLUCMLIXANHDTN-UHFFFAOYSA-N
XLogP1.67
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-isoquinolin-1-ylnonan-1-amine
CID 63948030
1-(3-bromo-2-pyridinyl)-3-methylsulfonylpropan-1-amine
CID 114982995
1-isoquinolin-1-yl-4-methylpent-4-en-1-amine
CID 114474755
1-isoquinolin-1-yl-4-phenylbutan-1-amine
CID 63950465
1-isoquinolin-1-yl-4-methoxy-4-methylpentan-1-amine
CID 103031360
4-methylsulfonyl-1-naphthalen-1-ylbutan-1-amine
CID 63192592
3-methylsulfonyl-1-naphthalen-2-ylpropan-1-amine
CID 62716916
1-(3-methyl-2-pyridinyl)-4-methylsulfonylbutan-1-amine
CID 63192413
2-cyclopentyl-1-isoquinolin-1-ylethanamine
CID 63950469
2-(4-iodophenyl)-1-isoquinolin-1-ylethanamine
CID 65476898
3-methylsulfonyl-1-pyridin-3-ylpropan-1-amine
CID 62602759
1-(2-methylpyrimidin-4-yl)-4-methylsulfonylbutan-1-amine
CID 115530121

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine (CID 63950264) is 1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCC(N)c1nccc2ccccc12.
What is the InChIKey of 1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine?
The InChIKey is CLUCMLIXANHDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-18(16,17)9-7-12(14)13-11-5-3-2-4-10(11)6-8-15-13/h2-6,8,12H,7,9,14H2,1H3.
What are the key properties of 1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine?
1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine has a molecular weight of 264.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 63950264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).