N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine

C16H25NO2S — CID 79968791

IUPACN-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1OCC)C1CSCCO1
InChIInChI=1S/C16H25NO2S/c1-3-9-17-16(15-12-20-11-10-19-15)13-7-5-6-8-14(13)18-4-2/h5-8,15-17H,3-4,9-12H2,1-2H3
InChIKeyIFQWFEDCRPERFS-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.26
Rot. Bonds7

About N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine

N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine (PubChem CID 79968791) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
PubChem CID79968791
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1OCC)C1CSCCO1
InChIInChI=1S/C16H25NO2S/c1-3-9-17-16(15-12-20-11-10-19-15)13-7-5-6-8-14(13)18-4-2/h5-8,15-17H,3-4,9-12H2,1-2H3
InChIKeyIFQWFEDCRPERFS-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluoro-2-methylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 79963662
N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 103143700
N-[cyclopentyl-(2-ethoxyphenyl)methyl]propan-1-amine
CID 62802061
N-[cyclobutyl-(2-ethoxyphenyl)methyl]propan-1-amine
CID 64987111
N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 105180504
N-[(2-ethoxyphenyl)-(2-methylcyclopentyl)methyl]propan-1-amine
CID 107188648
N-[1,4-oxathian-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79963660
N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
CID 79963651
N-[oxan-4-yl-(2-propoxyphenyl)methyl]propan-1-amine
CID 104660281
[2-(2-methoxyethoxy)phenyl]-(1,4-oxathian-2-yl)methanamine
CID 104660485
[(2-ethoxyphenyl)-(oxolan-2-yl)methyl]hydrazine
CID 105228918
N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 114730026

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine (CID 79968791) is N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine is CCCNC(c1ccccc1OCC)C1CSCCO1.
What is the InChIKey of N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
The InChIKey is IFQWFEDCRPERFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-9-17-16(15-12-20-11-10-19-15)13-7-5-6-8-14(13)18-4-2/h5-8,15-17H,3-4,9-12H2,1-2H3.
What are the key properties of N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine has a molecular weight of 295.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 79968791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).