1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine

C17H25NOS — CID 65138924

IUPAC1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine
SMILESNC(CSC1CCCC1)CC1OCCc2ccccc21
InChIInChI=1S/C17H25NOS/c18-14(12-20-15-6-2-3-7-15)11-17-16-8-4-1-5-13(16)9-10-19-17/h1,4-5,8,14-15,17H,2-3,6-7,9-12,18H2
InChIKeyIFNAWVUCTKUDHB-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.69
Rot. Bonds5

About 1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine

1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine (PubChem CID 65138924) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine
PubChem CID65138924
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine
SMILESNC(CSC1CCCC1)CC1OCCc2ccccc21
InChIInChI=1S/C17H25NOS/c18-14(12-20-15-6-2-3-7-15)11-17-16-8-4-1-5-13(16)9-10-19-17/h1,4-5,8,14-15,17H,2-3,6-7,9-12,18H2
InChIKeyIFNAWVUCTKUDHB-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
1-(3,4-dihydro-1H-isochromen-1-yl)-3-propan-2-yloxypropan-2-amine
CID 114984419
1-(3,4-dihydro-1H-isochromen-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 114984434
[1-cycloheptyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]hydrazine
CID 114984729
1-(3,4-dihydro-1H-isochromen-1-yl)-5-methoxypentan-2-amine
CID 65091802
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine
CID 114983768
2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 115926238
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(oxolan-2-yl)ethanol
CID 65331476
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-methylsulfanylphenyl)ethanamine
CID 114983745

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine?
The IUPAC name of 1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine (CID 65138924) is 1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine.
What is the SMILES notation for 1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine?
The canonical SMILES for 1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine is NC(CSC1CCCC1)CC1OCCc2ccccc21.
What is the InChIKey of 1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine?
The InChIKey is IFNAWVUCTKUDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c18-14(12-20-15-6-2-3-7-15)11-17-16-8-4-1-5-13(16)9-10-19-17/h1,4-5,8,14-15,17H,2-3,6-7,9-12,18H2.
What are the key properties of 1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine?
1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine has a molecular weight of 291.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine is sourced from PubChem (CID 65138924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).