N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine

C16H24FNOS2 — CID 103395777

IUPACN-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1F)C1SCCSC1CC
InChIInChI=1S/C16H24FNOS2/c1-4-14-16(21-9-8-20-14)15(18-5-2)12-7-6-11(19-3)10-13(12)17/h6-7,10,14-16,18H,4-5,8-9H2,1-3H3
InChIKeyUMGUQQODHNUPAS-UHFFFAOYSA-N
MW329.51 g/mol
LogP4.11
Rot. Bonds6

About N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine

N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine (PubChem CID 103395777) has the molecular formula C16H24FNOS2 and a molecular weight of 329.51 g/mol. Its IUPAC name is N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
PubChem CID103395777
Molecular FormulaC16H24FNOS2
Molecular Weight329.51 g/mol
Exact Mass329.13
IUPAC NameN-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1F)C1SCCSC1CC
InChIInChI=1S/C16H24FNOS2/c1-4-14-16(21-9-8-20-14)15(18-5-2)12-7-6-11(19-3)10-13(12)17/h6-7,10,14-16,18H,4-5,8-9H2,1-3H3
InChIKeyUMGUQQODHNUPAS-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 103395776
N-[(2-fluoro-4-methoxyphenyl)-(2-methylcyclopropyl)methyl]ethanamine
CID 43561496
N-[cycloheptyl-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 63503561
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395932
N-[(3-ethylcyclohexyl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 81301647
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-methylbutan-1-amine
CID 43561454
N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 82770730
N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 115387979
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 115387823
N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115388258
N-ethyl-3-(2-fluoro-4-methoxyphenyl)butan-2-amine
CID 103396650

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine (CID 103395777) is N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine is CCNC(c1ccc(OC)cc1F)C1SCCSC1CC.
What is the InChIKey of N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
The InChIKey is UMGUQQODHNUPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNOS2/c1-4-14-16(21-9-8-20-14)15(18-5-2)12-7-6-11(19-3)10-13(12)17/h6-7,10,14-16,18H,4-5,8-9H2,1-3H3.
What are the key properties of N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine has a molecular weight of 329.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 103395777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).