1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine

C17H25NO2S — CID 107417416

IUPAC1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
SMILESCSc1cc2c(cc1CNCC1CCCC1C)OCCO2
InChIInChI=1S/C17H25NO2S/c1-12-4-3-5-13(12)10-18-11-14-8-15-16(9-17(14)21-2)20-7-6-19-15/h8-9,12-13,18H,3-7,10-11H2,1-2H3
InChIKeyHFTOPSZBMLWEFI-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.71
Rot. Bonds5

About 1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine

1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine (PubChem CID 107417416) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
PubChem CID107417416
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
SMILESCSc1cc2c(cc1CNCC1CCCC1C)OCCO2
InChIInChI=1S/C17H25NO2S/c1-12-4-3-5-13(12)10-18-11-14-8-15-16(9-17(14)21-2)20-7-6-19-15/h8-9,12-13,18H,3-7,10-11H2,1-2H3
InChIKeyHFTOPSZBMLWEFI-UHFFFAOYSA-N
XLogP3.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The IUPAC name of 1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine (CID 107417416) is 1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The canonical SMILES for 1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine is CSc1cc2c(cc1CNCC1CCCC1C)OCCO2.
What is the InChIKey of 1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The InChIKey is HFTOPSZBMLWEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12-4-3-5-13(12)10-18-11-14-8-15-16(9-17(14)21-2)20-7-6-19-15/h8-9,12-13,18H,3-7,10-11H2,1-2H3.
What are the key properties of 1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine has a molecular weight of 307.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine is sourced from PubChem (CID 107417416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).