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

C17H27NO2S — CID 115604426

IUPACN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCCOc1cc2c(cc1CNCCC(C)SC)OC(C)C2
InChIInChI=1S/C17H27NO2S/c1-5-19-16-9-14-8-12(2)20-17(14)10-15(16)11-18-7-6-13(3)21-4/h9-10,12-13,18H,5-8,11H2,1-4H3
InChIKeyGPCMAPYKJDBABY-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.64
Rot. Bonds8

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

N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115604426) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine
PubChem CID115604426
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCCOc1cc2c(cc1CNCCC(C)SC)OC(C)C2
InChIInChI=1S/C17H27NO2S/c1-5-19-16-9-14-8-12(2)20-17(14)10-15(16)11-18-7-6-13(3)21-4/h9-10,12-13,18H,5-8,11H2,1-4H3
InChIKeyGPCMAPYKJDBABY-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.64
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

4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
CID 66092202
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]-2,2-dimethoxyethanamine
CID 60657411
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632781
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724341
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]butan-1-ol
CID 43183054
(2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
CID 79237248
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea
CID 9097608
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(furan-2-yl)methanamine
CID 30044771

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine (CID 115604426) is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine is CCOc1cc2c(cc1CNCCC(C)SC)OC(C)C2.
What is the InChIKey of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is GPCMAPYKJDBABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-19-16-9-14-8-12(2)20-17(14)10-15(16)11-18-7-6-13(3)21-4/h9-10,12-13,18H,5-8,11H2,1-4H3.
What are the key properties of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine?
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 3.64, 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-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115604426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).