N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine

C16H25NO2S — CID 115639965

IUPACN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCOc1cc2c(cc1CNC(C)CCSC)OC(C)C2
InChIInChI=1S/C16H25NO2S/c1-11(5-6-20-4)17-10-14-9-16-13(7-12(2)19-16)8-15(14)18-3/h8-9,11-12,17H,5-7,10H2,1-4H3
InChIKeyUBUULXUOYGUSLQ-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.25
Rot. Bonds7

About N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine

N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine (PubChem CID 115639965) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine
PubChem CID115639965
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCOc1cc2c(cc1CNC(C)CCSC)OC(C)C2
InChIInChI=1S/C16H25NO2S/c1-11(5-6-20-4)17-10-14-9-16-13(7-12(2)19-16)8-15(14)18-3/h8-9,11-12,17H,5-7,10H2,1-4H3
InChIKeyUBUULXUOYGUSLQ-UHFFFAOYSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine with MolForge

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Related Compounds

N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pentan-2-amine
CID 78910436
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pentan-3-amine
CID 78910481
(2S)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
CID 79831437
(1S)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(2-methylphenyl)ethanamine
CID 30615935
(2R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 38055468
ethyl 2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoate
CID 115282644
(1R)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-thiophen-2-ylethanamine
CID 115349722
N-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanamide
CID 78910537
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2-methylpropanenitrile
CID 115349644
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]oxetan-3-amine
CID 115349694
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-yn-1-amine
CID 78910545
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentanamine
CID 78910434

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine (CID 115639965) is N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine is COc1cc2c(cc1CNC(C)CCSC)OC(C)C2.
What is the InChIKey of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is UBUULXUOYGUSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-11(5-6-20-4)17-10-14-9-16-13(7-12(2)19-16)8-15(14)18-3/h8-9,11-12,17H,5-7,10H2,1-4H3.
What are the key properties of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine?
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 295.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115639965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).