N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

C15H22FNS2 — CID 115387225

IUPACN-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(F)c1)C1SCCSC1C
InChIInChI=1S/C15H22FNS2/c1-4-17-14(15-11(3)18-5-6-19-15)12-7-10(2)8-13(16)9-12/h7-9,11,14-15,17H,4-6H2,1-3H3
InChIKeyBBTNMWNAKNPPKC-UHFFFAOYSA-N
MW299.48 g/mol
LogP4.02
Rot. Bonds4

About N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 115387225) has the molecular formula C15H22FNS2 and a molecular weight of 299.48 g/mol. Its IUPAC name is N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID115387225
Molecular FormulaC15H22FNS2
Molecular Weight299.48 g/mol
Exact Mass299.12
IUPAC NameN-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(F)c1)C1SCCSC1C
InChIInChI=1S/C15H22FNS2/c1-4-17-14(15-11(3)18-5-6-19-15)12-7-10(2)8-13(16)9-12/h7-9,11,14-15,17H,4-6H2,1-3H3
InChIKeyBBTNMWNAKNPPKC-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 115387103
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
[(3,5-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259663
N-[cyclopentyl-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 79704680
N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387178
N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 82770730
N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387172
N-[(3-fluoro-5-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106445193
N-[(3-fluoro-5-methylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627878
N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115388261
N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 114730541
N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105170008

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (CID 115387225) is N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1cc(C)cc(F)c1)C1SCCSC1C.
What is the InChIKey of N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is BBTNMWNAKNPPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNS2/c1-4-17-14(15-11(3)18-5-6-19-15)12-7-10(2)8-13(16)9-12/h7-9,11,14-15,17H,4-6H2,1-3H3.
What are the key properties of N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 299.48 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 115387225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).