N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine

C16H21NO2S — CID 63647733

IUPACN-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccoc1COc1ccccc1SC
InChIInChI=1S/C16H21NO2S/c1-3-9-17-11-13-8-10-18-15(13)12-19-14-6-4-5-7-16(14)20-2/h4-8,10,17H,3,9,11-12H2,1-2H3
InChIKeyKEXHAMBZVBUEMJ-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.08
Rot. Bonds8

About N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine

N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine (PubChem CID 63647733) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
PubChem CID63647733
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccoc1COc1ccccc1SC
InChIInChI=1S/C16H21NO2S/c1-3-9-17-11-13-8-10-18-15(13)12-19-14-6-4-5-7-16(14)20-2/h4-8,10,17H,3,9,11-12H2,1-2H3
InChIKeyKEXHAMBZVBUEMJ-UHFFFAOYSA-N
XLogP4.08
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.08
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

N-[[2-[(3-fluorophenoxy)methyl]furan-3-yl]methyl]propan-1-amine
CID 62460294
N-[[2-[(2-tert-butylphenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 62452007
N-[[2-(3,3-dimethylbutoxymethyl)furan-3-yl]methyl]propan-1-amine
CID 66226372
N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
CID 63497826
N-[[2-[(2-prop-1-enylphenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 76943591
N-[[2-(2-pyridin-2-ylethoxymethyl)furan-3-yl]methyl]propan-1-amine
CID 62455387
N-[[2-[(2,4-difluorophenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 62449654
N-[[2-[(2,5-difluorophenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 63273237
1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
N-[[2-[(2-methoxyphenoxy)methyl]furan-3-yl]methyl]propan-2-amine
CID 62459920
N-(2-methylsulfanylphenoxy)propan-1-amine
CID 19102994
N-[[2-(but-3-enoxymethyl)furan-3-yl]methyl]propan-1-amine
CID 62442858

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine (CID 63647733) is N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine is CCCNCc1ccoc1COc1ccccc1SC.
What is the InChIKey of N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine?
The InChIKey is KEXHAMBZVBUEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-3-9-17-11-13-8-10-18-15(13)12-19-14-6-4-5-7-16(14)20-2/h4-8,10,17H,3,9,11-12H2,1-2H3.
What are the key properties of N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine?
N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine has a molecular weight of 291.42 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 63647733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).