2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine

C16H23NO3S — CID 64988352

IUPAC2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine
SMILESCOC1CCCC1NCc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C16H23NO3S/c1-18-13-5-3-4-12(13)17-10-11-8-14-15(9-16(11)21-2)20-7-6-19-14/h8-9,12-13,17H,3-7,10H2,1-2H3
InChIKeyPFEAFQMLBVIIOP-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.84
Rot. Bonds5

About 2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine

2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine (PubChem CID 64988352) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine
PubChem CID64988352
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine
SMILESCOC1CCCC1NCc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C16H23NO3S/c1-18-13-5-3-4-12(13)17-10-11-8-14-15(9-16(11)21-2)20-7-6-19-14/h8-9,12-13,17H,3-7,10H2,1-2H3
InChIKeyPFEAFQMLBVIIOP-UHFFFAOYSA-N
XLogP2.84
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine?
The IUPAC name of 2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine (CID 64988352) is 2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine.
What is the SMILES notation for 2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine?
The canonical SMILES for 2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine is COC1CCCC1NCc1cc2c(cc1SC)OCCO2.
What is the InChIKey of 2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine?
The InChIKey is PFEAFQMLBVIIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-18-13-5-3-4-12(13)17-10-11-8-14-15(9-16(11)21-2)20-7-6-19-14/h8-9,12-13,17H,3-7,10H2,1-2H3.
What are the key properties of 2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine?
2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine is sourced from PubChem (CID 64988352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).