1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine

C15H23N3O2S — CID 103976170

IUPAC1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C15H23N3O2S/c1-12(16)14-7-9-17(10-14)21(19,20)18-8-6-13-4-2-3-5-15(13)11-18/h2-5,12,14H,6-11,16H2,1H3
InChIKeyUUSJDTXSJVHPKA-UHFFFAOYSA-N
MW309.43 g/mol
LogP0.96
Rot. Bonds3

About 1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine

1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine (PubChem CID 103976170) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine
PubChem CID103976170
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C15H23N3O2S/c1-12(16)14-7-9-17(10-14)21(19,20)18-8-6-13-4-2-3-5-15(13)11-18/h2-5,12,14H,6-11,16H2,1H3
InChIKeyUUSJDTXSJVHPKA-UHFFFAOYSA-N
XLogP0.96
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine (CID 103976170) is 1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(S(=O)(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine?
The InChIKey is UUSJDTXSJVHPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-12(16)14-7-9-17(10-14)21(19,20)18-8-6-13-4-2-3-5-15(13)11-18/h2-5,12,14H,6-11,16H2,1H3.
What are the key properties of 1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine?
1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine has a molecular weight of 309.43 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 103976170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).