N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine

C16H21NO2S — CID 63649074

IUPACN-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine
SMILESCCNCc1oc(COc2ccccc2SC)cc1C
InChIInChI=1S/C16H21NO2S/c1-4-17-10-15-12(2)9-13(19-15)11-18-14-7-5-6-8-16(14)20-3/h5-9,17H,4,10-11H2,1-3H3
InChIKeyKODJXSZIZGRZFE-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.00
Rot. Bonds7

About N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine

N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine (PubChem CID 63649074) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine
PubChem CID63649074
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine
SMILESCCNCc1oc(COc2ccccc2SC)cc1C
InChIInChI=1S/C16H21NO2S/c1-4-17-10-15-12(2)9-13(19-15)11-18-14-7-5-6-8-16(14)20-3/h5-9,17H,4,10-11H2,1-3H3
InChIKeyKODJXSZIZGRZFE-UHFFFAOYSA-N
XLogP4.00
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine (CID 63649074) is N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine is CCNCc1oc(COc2ccccc2SC)cc1C.
What is the InChIKey of N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine?
The InChIKey is KODJXSZIZGRZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-17-10-15-12(2)9-13(19-15)11-18-14-7-5-6-8-16(14)20-3/h5-9,17H,4,10-11H2,1-3H3.
What are the key properties of N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine?
N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine has a molecular weight of 291.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 63649074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).