N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine

C16H24FNOS — CID 106881806

IUPACN-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(C)cc(C)cc1F)C1CSCCO1
InChIInChI=1S/C16H24FNOS/c1-4-5-18-16(14-10-20-7-6-19-14)15-12(3)8-11(2)9-13(15)17/h8-9,14,16,18H,4-7,10H2,1-3H3
InChIKeyUQLMYBYJEZPXBA-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.62
Rot. Bonds5

About N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine

N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine (PubChem CID 106881806) has the molecular formula C16H24FNOS and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
PubChem CID106881806
Molecular FormulaC16H24FNOS
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC NameN-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(C)cc(C)cc1F)C1CSCCO1
InChIInChI=1S/C16H24FNOS/c1-4-5-18-16(14-10-20-7-6-19-14)15-12(3)8-11(2)9-13(15)17/h8-9,14,16,18H,4-7,10H2,1-3H3
InChIKeyUQLMYBYJEZPXBA-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluoro-2-methylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 79963662
(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine
CID 106881803
N-[oxan-2-yl-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 62213881
N-[cyclohexyl-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine
CID 106881354
N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 114730026
N-[(4-fluoro-2,6-dimethylphenyl)-(oxan-2-yl)methyl]propan-1-amine
CID 106878787
N-[1,4-oxathian-2-yl-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 79962439
N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 79968791
N-[1,4-oxathian-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79963660
[(2-fluoro-5-methylphenyl)-(1,4-oxathian-2-yl)methyl]hydrazine
CID 105249535
N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 115867535
1-(2-fluoro-4,6-dimethylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 106881532

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine (CID 106881806) is N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine is CCCNC(c1c(C)cc(C)cc1F)C1CSCCO1.
What is the InChIKey of N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
The InChIKey is UQLMYBYJEZPXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNOS/c1-4-5-18-16(14-10-20-7-6-19-14)15-12(3)8-11(2)9-13(15)17/h8-9,14,16,18H,4-7,10H2,1-3H3.
What are the key properties of N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine has a molecular weight of 297.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106881806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).