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

C16H23NO2S — CID 115673759

IUPAC1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine
SMILESCCC1(NCc2cc3c(cc2SC)OCCO3)CCC1
InChIInChI=1S/C16H23NO2S/c1-3-16(5-4-6-16)17-11-12-9-13-14(10-15(12)20-2)19-8-7-18-13/h9-10,17H,3-8,11H2,1-2H3
InChIKeyNWDIMIBZHKFBAW-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.60
Rot. Bonds5

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

1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine (PubChem CID 115673759) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine
PubChem CID115673759
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine
SMILESCCC1(NCc2cc3c(cc2SC)OCCO3)CCC1
InChIInChI=1S/C16H23NO2S/c1-3-16(5-4-6-16)17-11-12-9-13-14(10-15(12)20-2)19-8-7-18-13/h9-10,17H,3-8,11H2,1-2H3
InChIKeyNWDIMIBZHKFBAW-UHFFFAOYSA-N
XLogP3.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine
CID 115768675
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-ethylcyclobutan-1-amine
CID 115673856
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
1-(2,2-dimethylcyclopropyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 103699453
2-methoxy-2-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 115656312
1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 64988538
(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 104980856
3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 64988204
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine
CID 117381878
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propane-1,2-diol
CID 66177597

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine (CID 115673759) is 1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine is CCC1(NCc2cc3c(cc2SC)OCCO3)CCC1.
What is the InChIKey of 1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine?
The InChIKey is NWDIMIBZHKFBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-3-16(5-4-6-16)17-11-12-9-13-14(10-15(12)20-2)19-8-7-18-13/h9-10,17H,3-8,11H2,1-2H3.
What are the key properties of 1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine?
1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine has a molecular weight of 293.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 115673759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).