N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine

C16H25NO3S — CID 115632781

IUPACN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCCOc1cc2c(cc1CNCCCS(C)=O)OC(C)C2
InChIInChI=1S/C16H25NO3S/c1-4-19-15-9-13-8-12(2)20-16(13)10-14(15)11-17-6-5-7-21(3)18/h9-10,12,17H,4-8,11H2,1-3H3
InChIKeyZWFSFRBBDWEUNR-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.27
Rot. Bonds8

About N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine

N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115632781) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine
PubChem CID115632781
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCCOc1cc2c(cc1CNCCCS(C)=O)OC(C)C2
InChIInChI=1S/C16H25NO3S/c1-4-19-15-9-13-8-12(2)20-16(13)10-14(15)11-17-6-5-7-21(3)18/h9-10,12,17H,4-8,11H2,1-3H3
InChIKeyZWFSFRBBDWEUNR-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pentan-1-ol
CID 107302952
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604426
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724341
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2,2-dimethoxyethanamine
CID 60657411
3-ethoxy-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine
CID 78910435
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]aniline
CID 43189981
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea
CID 9097608
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(furan-2-yl)methanamine
CID 30044771
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylcyclobutan-1-amine
CID 115671604
2-[4-[[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]methyl]piperidin-1-yl]ethanol
CID 95282721
[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylazanium
CID 7129379
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine (CID 115632781) is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine is CCOc1cc2c(cc1CNCCCS(C)=O)OC(C)C2.
What is the InChIKey of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is ZWFSFRBBDWEUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-19-15-9-13-8-12(2)20-16(13)10-14(15)11-17-6-5-7-21(3)18/h9-10,12,17H,4-8,11H2,1-3H3.
What are the key properties of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine?
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 311.45 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115632781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).