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

C16H23NO2S — CID 114544005

IUPAC3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine
SMILESCSc1cc2c(cc1CNC1CCC(C)C1)OCCO2
InChIInChI=1S/C16H23NO2S/c1-11-3-4-13(7-11)17-10-12-8-14-15(9-16(12)20-2)19-6-5-18-14/h8-9,11,13,17H,3-7,10H2,1-2H3
InChIKeyLMXNUHNGVUPUOI-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.46
Rot. Bonds4

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

3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine (PubChem CID 114544005) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine
PubChem CID114544005
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine
SMILESCSc1cc2c(cc1CNC1CCC(C)C1)OCCO2
InChIInChI=1S/C16H23NO2S/c1-11-3-4-13(7-11)17-10-12-8-14-15(9-16(12)20-2)19-6-5-18-14/h8-9,11,13,17H,3-7,10H2,1-2H3
InChIKeyLMXNUHNGVUPUOI-UHFFFAOYSA-N
XLogP3.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine?
The IUPAC name of 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine (CID 114544005) is 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine.
What is the SMILES notation for 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine?
The canonical SMILES for 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine is CSc1cc2c(cc1CNC1CCC(C)C1)OCCO2.
What is the InChIKey of 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine?
The InChIKey is LMXNUHNGVUPUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-11-3-4-13(7-11)17-10-12-8-14-15(9-16(12)20-2)19-6-5-18-14/h8-9,11,13,17H,3-7,10H2,1-2H3.
What are the key properties of 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine?
3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine has a molecular weight of 293.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine is sourced from PubChem (CID 114544005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).