1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine

C15H23NO3S — CID 105152487

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(N)C1OCCc2ccccc21
InChIInChI=1S/C15H23NO3S/c1-2-20(17,18)11-5-8-14(16)15-13-7-4-3-6-12(13)9-10-19-15/h3-4,6-7,14-15H,2,5,8-11,16H2,1H3
InChIKeyCWZXUYUTIDQIBK-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.84
Rot. Bonds6

About 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine

1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine (PubChem CID 105152487) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine
PubChem CID105152487
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(N)C1OCCc2ccccc21
InChIInChI=1S/C15H23NO3S/c1-2-20(17,18)11-5-8-14(16)15-13-7-4-3-6-12(13)9-10-19-15/h3-4,6-7,14-15H,2,5,8-11,16H2,1H3
InChIKeyCWZXUYUTIDQIBK-UHFFFAOYSA-N
XLogP1.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine
CID 105125796
1-(3,4-dihydro-1H-isochromen-1-yl)propan-1-amine
CID 546897
(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]propan-1-amine
CID 919561
1-(3,4-dihydro-1H-isochromen-1-yl)-4,4-dimethylpentan-1-amine
CID 105139926
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethylsulfonylbutan-1-amine
CID 115865498
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2-fluorophenyl)ethanamine
CID 105090028
1-(3,4-dihydro-1H-isochromen-1-yl)pentylhydrazine
CID 105293861
2-cyclohexyl-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105135467
2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105085210
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 105109438
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylethanamine
CID 12536020
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine
CID 105163207

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine (CID 105152487) is 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine is CCS(=O)(=O)CCCC(N)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine?
The InChIKey is CWZXUYUTIDQIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-20(17,18)11-5-8-14(16)15-13-7-4-3-6-12(13)9-10-19-15/h3-4,6-7,14-15H,2,5,8-11,16H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine?
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine is sourced from PubChem (CID 105152487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).